============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TRP 24 1.040 74.999 -19.543 23.060 -99.200 -91.000 TRP6 24 1.020 76.483 -18.815 21.367 -99.200 -91.000 PHE 26 1.000 65.881 -18.451 26.429 -99.200 -91.000 HIS 36 0.900 54.033 -13.470 24.449 -99.200 -91.000 PHE 39 1.000 61.810 -9.407 28.435 -99.200 -91.000 HIS 53 0.900 45.327 9.357 30.758 -99.200 -91.000 TRP 58 1.040 40.010 -0.054 35.104 -99.200 -91.000 TRP6 58 1.020 38.326 0.230 33.471 -99.200 -91.000 HIS 70 0.900 48.883 5.900 27.361 -99.200 -91.000 TYR 103 0.840 42.696 8.841 15.269 -99.200 -91.000 HIS 108 0.900 23.989 16.186 13.142 -99.200 -91.000 HIS 110 0.900 25.936 21.646 14.128 -99.200 -91.000 PHE 125 1.000 39.613 21.119 5.746 -99.200 -91.000 TYR 149 0.840 50.676 10.950 7.194 -99.200 -91.000 TYR 150 0.840 44.799 7.492 4.347 -99.200 -91.000 PHE 163 1.000 35.365 11.978 8.322 -99.200 -91.000 TYR 172 0.840 44.468 17.983 20.002 -99.200 -91.000 HIS 178 0.900 34.303 24.305 15.425 -99.200 -91.000 HIS 179 0.900 39.711 24.206 13.023 -99.200 -91.000 HIS 189 0.900 27.801 17.906 17.040 -99.200 -91.000 PHE 201 1.000 50.879 -2.158 17.968 -99.200 -91.000 HIS 211 0.900 33.259 -8.060 28.498 -99.200 -91.000 TYR 216 0.840 40.868 -15.564 24.722 -99.200 -91.000 TYR 217 0.840 45.471 -13.272 34.567 -99.200 -91.000 TYR 218 0.840 41.114 -14.315 36.461 -99.200 -91.000 PHE 219 1.000 38.714 -19.218 29.559 -99.200 -91.000 TRP 220 1.040 49.141 -19.582 31.879 -99.200 -91.000 TRP6 220 1.020 49.825 -17.757 33.224 -99.200 -91.000 TYR 228 0.840 42.047 -20.834 23.105 -99.200 -91.000 PHE 229 1.000 47.857 -14.232 29.368 -99.200 -91.000 HIS 242 0.900 56.597 2.413 14.036 -99.200 -91.000 TRP 247 1.040 67.575 -8.517 11.257 -99.200 -91.000 TRP6 247 1.020 66.512 -6.980 9.805 -99.200 -91.000 HIS 258 0.900 77.336 -7.002 29.996 -99.200 -91.000 HIS 271 0.900 64.112 -2.435 7.607 -99.200 -91.000 PHE 317 1.000 63.444 -1.174 25.380 -99.200 -91.000 TRP 322 1.040 67.390 -13.194 27.434 -99.200 -91.000 TRP6 322 1.020 65.784 -12.782 25.749 -99.200 -91.000 TYR 323 0.840 71.732 -13.880 21.844 -99.200 -91.000 TRP 327 1.040 83.991 -7.555 26.230 -99.200 -91.000 TRP6 327 1.020 82.002 -7.908 27.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hayA1 ARG 11 HA -0.83 -0.06 0.11 -0.75 4.34 2.80 3hayA1 ARG 11 HB2 -0.16 -0.01 -0.03 -0.04 1.90 1.66 3hayA1 ARG 11 HB3 -0.19 -0.02 -0.00 -0.04 1.80 1.54 3hayA1 ARG 11 HG2 -0.10 -0.01 -0.00 -0.04 1.67 1.52 3hayA1 ARG 11 HG3 -0.17 -0.02 0.01 -0.04 1.67 1.45 3hayA1 ARG 11 HD2 -0.10 0.02 0.01 -0.04 3.22 3.11 3hayA1 ARG 11 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.10 3hayA1 ILE 12 H -0.22 0.29 0.08 -0.55 8.25 7.84 3hayA1 ILE 12 HA -0.10 0.17 0.89 -0.75 4.18 4.39 3hayA1 ILE 12 HB -0.07 -0.03 0.06 -0.04 1.89 1.81 3hayA1 ILE 12 HG12 -0.09 0.00 -0.07 -0.04 1.49 1.29 3hayA1 ILE 12 HG13 -0.06 0.02 -0.08 -0.04 1.21 1.06 3hayA1 ILE 12 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.64 3hayA1 ILE 12 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.72 3hayA1 LEU 13 H -0.07 0.11 0.17 -0.55 8.37 8.03 3hayA1 LEU 13 HA -0.41 0.29 0.86 -0.75 4.35 4.34 3hayA1 LEU 13 HB2 -0.09 -0.04 0.06 -0.04 1.64 1.53 3hayA1 LEU 13 HB3 -0.23 -0.07 0.14 -0.04 1.64 1.44 3hayA1 LEU 13 HG -0.12 0.10 -0.15 -0.04 1.64 1.43 3hayA1 LEU 13 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 3hayA1 LEU 13 HD23 -0.07 0.04 -0.16 -0.04 0.89 0.66 3hayA1 PRO 14 HA -0.06 0.12 0.60 -0.51 4.44 4.59 3hayA1 PRO 14 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 3hayA1 PRO 14 HB3 0.00 0.07 0.13 -0.04 2.02 2.19 3hayA1 PRO 14 HG2 0.03 0.05 0.09 -0.04 2.03 2.15 3hayA1 PRO 14 HG3 -0.05 0.07 0.08 -0.04 2.03 2.09 3hayA1 PRO 14 HD2 -0.46 0.06 0.23 -0.04 3.68 3.47 3hayA1 PRO 14 HD3 -1.08 0.19 0.19 -0.04 3.65 2.92 3hayA1 ALA 15 H -0.08 0.00 -0.22 -0.55 8.40 7.55 3hayA1 ALA 15 HA 0.06 0.27 0.62 -0.75 4.34 4.54 3hayA1 ALA 15 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.31 3hayA1 ASP 16 H -0.06 -0.01 -0.31 -0.55 8.40 7.48 3hayA1 ASP 16 HA -0.03 0.10 0.41 -0.75 4.63 4.36 3hayA1 ASP 16 HB2 -0.06 0.04 0.21 -0.04 2.71 2.86 3hayA1 ASP 16 HB3 -0.04 0.03 -0.04 -0.04 2.70 2.60 3hayA1 ILE 17 H -0.04 0.16 -0.27 -0.55 8.25 7.55 3hayA1 ILE 17 HA -0.03 -0.06 0.31 -0.75 4.18 3.65 3hayA1 ILE 17 HB -0.03 0.13 0.10 -0.04 1.89 2.05 3hayA1 ILE 17 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.39 3hayA1 ILE 17 HG13 -0.04 0.09 0.09 -0.04 1.21 1.30 3hayA1 ILE 17 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3hayA1 ILE 17 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.82 3hayA1 LYS 18 H -0.03 0.05 0.25 -0.55 8.42 8.15 3hayA1 LYS 18 HA -0.04 0.10 0.65 -0.75 4.32 4.27 3hayA1 LYS 18 HB2 -0.01 -0.08 0.20 -0.04 1.87 1.94 3hayA1 LYS 18 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 3hayA1 LYS 18 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 3hayA1 LYS 18 HG3 -0.01 0.22 0.07 -0.04 1.46 1.70 3hayA1 LYS 18 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 3hayA1 LYS 18 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 3hayA1 LYS 18 HE2 -0.01 0.04 0.04 -0.04 2.99 3.02 3hayA1 LYS 18 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.98 3hayA1 ARG 19 H -0.19 0.12 0.12 -0.55 8.46 7.96 3hayA1 ARG 19 HA -0.10 0.13 0.49 -0.75 4.34 4.11 3hayA1 ARG 19 HB2 -0.63 -0.16 0.24 -0.04 1.90 1.30 3hayA1 ARG 19 HB3 -0.23 0.21 0.28 -0.04 1.80 2.02 3hayA1 ARG 19 HG2 -0.42 0.03 0.14 -0.04 1.67 1.38 3hayA1 ARG 19 HG3 -1.22 -0.08 0.05 -0.04 1.67 0.38 3hayA1 ARG 19 HD2 -0.17 0.03 0.03 -0.04 3.22 3.07 3hayA1 ARG 19 HD3 -0.15 0.03 -0.05 -0.04 3.22 3.01 3hayA1 GLU 20 H 0.02 0.07 0.26 -0.55 8.60 8.40 3hayA1 GLU 20 HA 0.10 0.09 0.41 -0.75 4.29 4.13 3hayA1 GLU 20 HB2 0.02 0.16 -0.11 -0.04 2.09 2.12 3hayA1 GLU 20 HB3 0.04 -0.07 -0.02 -0.04 1.99 1.90 3hayA1 GLU 20 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 3hayA1 GLU 20 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 3hayA1 VAL 21 H 0.07 0.16 0.10 -0.55 8.24 8.02 3hayA1 VAL 21 HA 0.16 0.10 0.48 -0.75 4.13 4.11 3hayA1 VAL 21 HB -0.16 0.00 0.08 -0.04 2.12 2.00 3hayA1 VAL 21 HG13 -0.40 0.01 -0.12 -0.04 0.97 0.42 3hayA1 VAL 21 HG23 -0.20 0.00 -0.01 -0.04 0.95 0.70 3hayA1 LEU 22 H 0.09 0.63 0.39 -0.55 8.37 8.93 3hayA1 LEU 22 HA 0.01 0.14 0.89 -0.75 4.35 4.64 3hayA1 LEU 22 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 3hayA1 LEU 22 HB3 0.03 -0.01 0.02 -0.04 1.64 1.63 3hayA1 LEU 22 HG 0.08 0.13 -0.08 -0.04 1.64 1.73 3hayA1 LEU 22 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 3hayA1 LEU 22 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 3hayA1 ILE 23 H -0.00 0.18 0.11 -0.55 8.25 7.99 3hayA1 ILE 23 HA -0.01 0.20 0.92 -0.75 4.18 4.54 3hayA1 ILE 23 HB -0.02 -0.01 0.07 -0.04 1.89 1.89 3hayA1 ILE 23 HG12 -0.03 -0.04 0.06 -0.04 1.49 1.44 3hayA1 ILE 23 HG13 -0.04 0.00 -0.02 -0.04 1.21 1.12 3hayA1 ILE 23 HG23 -0.03 -0.03 -0.24 -0.04 0.93 0.59 3hayA1 ILE 23 HD13 -0.08 0.01 -0.25 -0.04 0.88 0.52 3hayA1 LYS 24 H 0.02 0.41 0.27 -0.55 8.42 8.57 3hayA1 LYS 24 HA 0.01 0.12 0.80 -0.75 4.32 4.50 3hayA1 LYS 24 HB2 0.03 -0.09 -0.01 -0.04 1.87 1.76 3hayA1 LYS 24 HB3 0.03 0.10 -0.03 -0.04 1.79 1.84 3hayA1 LYS 24 HG2 0.02 -0.09 0.06 -0.04 1.46 1.40 3hayA1 LYS 24 HG3 0.02 0.15 0.14 -0.04 1.46 1.73 3hayA1 LYS 24 HD2 0.02 0.15 0.04 -0.04 1.69 1.86 3hayA1 LYS 24 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 3hayA1 LYS 24 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3hayA1 LYS 24 HE3 0.02 -0.14 -0.02 -0.04 2.99 2.80 3hayA1 ASP 25 H 0.01 0.36 0.15 -0.55 8.40 8.37 3hayA1 ASP 25 HA 0.00 0.07 0.70 -0.75 4.63 4.64 3hayA1 ASP 25 HB2 0.02 0.18 -0.11 -0.04 2.71 2.75 3hayA1 ASP 25 HB3 0.02 -0.06 0.13 -0.04 2.70 2.75 3hayA1 GLU 26 H -0.01 0.15 0.12 -0.55 8.60 8.32 3hayA1 GLU 26 HA -0.03 0.21 0.69 -0.75 4.29 4.41 3hayA1 GLU 26 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.04 3hayA1 GLU 26 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 3hayA1 GLU 26 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.28 3hayA1 GLU 26 HG3 -0.02 0.00 -0.16 -0.04 2.34 2.12 3hayA1 ASN 27 H -0.00 0.02 0.02 -0.55 8.53 8.02 3hayA1 ASN 27 HA -0.01 0.21 0.48 -0.75 4.76 4.68 3hayA1 ASN 27 HB2 0.00 0.00 0.04 -0.04 2.88 2.89 3hayA1 ASN 27 HB3 -0.00 0.02 0.09 -0.04 2.79 2.86 3hayA1 ASN 27 HD21 -0.00 0.03 0.00 -0.04 7.03 7.01 3hayA1 ASN 27 HD22 -0.00 0.02 0.02 -0.04 7.74 7.75 3hayA1 ALA 28 H 0.00 0.05 -0.32 -0.55 8.40 7.59 3hayA1 ALA 28 HA 0.02 0.02 0.55 -0.75 4.34 4.18 3hayA1 ALA 28 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 3hayA1 GLU 29 H 0.02 0.12 0.23 -0.55 8.60 8.43 3hayA1 GLU 29 HA -0.00 0.19 0.70 -0.75 4.29 4.43 3hayA1 GLU 29 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 3hayA1 GLU 29 HB3 -0.01 0.08 -0.02 -0.04 1.99 1.99 3hayA1 GLU 29 HG2 0.01 -0.04 0.14 -0.04 2.34 2.41 3hayA1 GLU 29 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.13 3hayA1 THR 30 H -0.01 0.19 0.14 -0.55 8.28 8.05 3hayA1 THR 30 HA 0.05 0.07 0.84 -0.75 4.39 4.60 3hayA1 THR 30 HB 0.05 -0.03 -0.03 -0.04 4.32 4.26 3hayA1 THR 30 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 3hayA1 ASN 31 H -0.01 0.13 0.17 -0.55 8.53 8.28 3hayA1 ASN 31 HA -0.28 0.23 0.88 -0.75 4.76 4.84 3hayA1 ASN 31 HB2 -0.46 0.01 0.08 -0.04 2.88 2.47 3hayA1 ASN 31 HB3 -1.14 -0.01 0.19 -0.04 2.79 1.79 3hayA1 ASN 31 HD21 -0.40 0.01 0.01 -0.04 7.03 6.61 3hayA1 ASN 31 HD22 -0.36 0.00 0.00 -0.04 7.74 7.34 3hayA1 PRO 32 HA -0.16 0.13 0.25 -0.51 4.44 4.15 3hayA1 PRO 32 HB2 -0.14 0.05 0.03 -0.04 2.28 2.17 3hayA1 PRO 32 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 3hayA1 PRO 32 HG2 -0.20 0.02 0.04 -0.04 2.03 1.85 3hayA1 PRO 32 HG3 -0.14 0.04 0.08 -0.04 2.03 1.97 3hayA1 PRO 32 HD2 -0.30 0.04 0.23 -0.04 3.68 3.61 3hayA1 PRO 32 HD3 -0.17 0.28 0.27 -0.04 3.65 3.98 3hayA1 ASP 33 H -0.57 -0.03 -0.36 -0.55 8.40 6.90 3hayA1 ASP 33 HA -0.25 0.16 0.51 -0.75 4.63 4.29 3hayA1 ASP 33 HB2 -0.68 -0.04 0.03 -0.04 2.71 1.98 3hayA1 ASP 33 HB3 -0.20 0.02 0.06 -0.04 2.70 2.54 3hayA1 TRP 34 H -0.56 0.10 -0.04 -0.55 7.97 6.92 3hayA1 TRP 34 HA -0.44 0.19 0.98 -0.75 4.62 4.60 3hayA1 TRP 34 HB2 -0.37 -0.07 0.06 -0.04 3.23 2.81 3hayA1 TRP 34 HB3 -0.37 0.19 0.23 -0.04 3.23 3.24 3hayA1 TRP 34 HD1 -0.12 0.13 -0.18 -0.04 7.22 7.00 3hayA1 TRP 34 HE1 -0.04 0.00 -0.04 -0.04 10.20 10.08 3hayA1 TRP 34 HE3 0.20 0.00 0.07 -0.04 7.59 7.83 3hayA1 TRP 34 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 3hayA1 TRP 34 HZ3 0.07 -0.07 0.02 -0.04 7.13 7.11 3hayA1 TRP 34 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 3hayA1 GLY 35 H -0.68 0.23 0.14 -0.55 8.43 7.57 3hayA1 GLY 35 HA2 -0.65 -0.07 0.30 -0.51 4.01 3.07 3hayA1 GLY 35 HA3 -0.59 0.03 0.39 -0.51 4.01 3.32 3hayA1 PHE 36 H -0.71 0.11 0.05 -0.55 8.34 7.24 3hayA1 PHE 36 HA -0.27 0.29 0.90 -0.75 4.62 4.79 3hayA1 PHE 36 HB2 -1.05 -0.10 0.07 -0.04 3.15 2.03 3hayA1 PHE 36 HB3 -0.33 0.21 -0.07 -0.04 3.06 2.83 3hayA1 PHE 36 HD2 -1.11 0.05 0.01 -0.04 7.28 6.19 3hayA1 PHE 36 HE2 -0.33 -0.02 -0.01 -0.04 7.38 6.99 3hayA1 PHE 36 HZ -0.17 -0.02 0.00 -0.04 7.32 7.10 3hayA1 PRO 37 HA 0.13 0.16 0.49 -0.51 4.44 4.71 3hayA1 PRO 37 HB2 0.04 -0.18 0.00 -0.04 2.28 2.11 3hayA1 PRO 37 HB3 0.07 0.21 0.06 -0.04 2.02 2.32 3hayA1 PRO 37 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 3hayA1 PRO 37 HG3 0.01 0.06 -0.04 -0.04 2.03 2.02 3hayA1 PRO 37 HD2 0.02 0.02 0.14 -0.04 3.68 3.82 3hayA1 PRO 37 HD3 -0.09 0.36 0.14 -0.04 3.65 4.02 3hayA1 PRO 38 HA 0.13 0.09 0.38 -0.51 4.44 4.52 3hayA1 PRO 38 HB2 0.05 0.02 0.04 -0.04 2.28 2.34 3hayA1 PRO 38 HB3 0.09 0.03 0.14 -0.04 2.02 2.24 3hayA1 PRO 38 HG2 0.08 0.09 0.14 -0.04 2.03 2.29 3hayA1 PRO 38 HG3 0.11 -0.05 0.16 -0.04 2.03 2.20 3hayA1 PRO 38 HD2 0.08 0.16 0.21 -0.04 3.68 4.09 3hayA1 PRO 38 HD3 0.12 0.14 0.20 -0.04 3.65 4.07 3hayA1 GLU 39 H 0.03 0.05 -0.36 -0.55 8.60 7.77 3hayA1 GLU 39 HA -0.03 0.13 0.55 -0.75 4.29 4.18 3hayA1 GLU 39 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 3hayA1 GLU 39 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.91 3hayA1 GLU 39 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 3hayA1 GLU 39 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.31 3hayA1 LYS 40 H 0.02 0.13 -0.19 -0.55 8.42 7.83 3hayA1 LYS 40 HA 0.00 0.17 0.71 -0.75 4.32 4.45 3hayA1 LYS 40 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 3hayA1 LYS 40 HB3 0.09 0.03 0.22 -0.04 1.79 2.08 3hayA1 LYS 40 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 3hayA1 LYS 40 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 3hayA1 LYS 40 HD2 -0.00 -0.09 -0.21 -0.04 1.69 1.34 3hayA1 LYS 40 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 3hayA1 LYS 40 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.86 3hayA1 LYS 40 HE3 -0.01 0.23 -0.12 -0.04 2.99 3.05 3hayA1 ARG 41 H 0.00 0.26 -0.57 -0.55 8.46 7.60 3hayA1 ARG 41 HA -0.06 0.13 0.77 -0.75 4.34 4.43 3hayA1 ARG 41 HB2 0.07 0.10 -0.03 -0.04 1.90 2.00 3hayA1 ARG 41 HB3 0.14 -0.06 -0.16 -0.04 1.80 1.67 3hayA1 ARG 41 HG2 0.14 -0.05 -0.15 -0.04 1.67 1.57 3hayA1 ARG 41 HG3 0.12 0.22 -0.48 -0.04 1.67 1.49 3hayA1 ARG 41 HD2 0.26 0.03 -0.07 -0.04 3.22 3.41 3hayA1 ARG 41 HD3 0.32 -0.00 -0.15 -0.04 3.22 3.34 3hayA1 PRO 42 HA -0.01 0.10 0.52 -0.51 4.44 4.54 3hayA1 PRO 42 HB2 -0.00 -0.21 0.05 -0.04 2.28 2.08 3hayA1 PRO 42 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 3hayA1 PRO 42 HG2 -0.21 0.03 0.09 -0.04 2.03 1.90 3hayA1 PRO 42 HG3 -0.16 0.11 0.06 -0.04 2.03 2.00 3hayA1 PRO 42 HD2 -0.17 0.03 0.20 -0.04 3.68 3.69 3hayA1 PRO 42 HD3 -0.30 0.37 0.19 -0.04 3.65 3.87 3hayA1 ILE 43 H 0.03 0.16 0.15 -0.55 8.25 8.04 3hayA1 ILE 43 HA -0.04 0.17 0.20 -0.75 4.18 3.75 3hayA1 ILE 43 HB -0.04 0.00 0.13 -0.04 1.89 1.94 3hayA1 ILE 43 HG12 -0.76 -0.02 -0.02 -0.04 1.49 0.65 3hayA1 ILE 43 HG13 -0.38 0.03 0.02 -0.04 1.21 0.84 3hayA1 ILE 43 HG23 0.15 0.00 -0.08 -0.04 0.93 0.96 3hayA1 ILE 43 HD13 -0.13 0.01 -0.02 -0.04 0.88 0.69 3hayA1 GLU 44 H 0.08 0.01 -0.34 -0.55 8.60 7.81 3hayA1 GLU 44 HA 0.09 0.17 0.55 -0.75 4.29 4.35 3hayA1 GLU 44 HB2 0.10 -0.05 0.03 -0.04 2.09 2.13 3hayA1 GLU 44 HB3 0.12 0.04 -0.02 -0.04 1.99 2.09 3hayA1 GLU 44 HG2 0.19 0.05 0.00 -0.04 2.34 2.53 3hayA1 GLU 44 HG3 0.31 0.05 -0.03 -0.04 2.34 2.63 3hayA1 MET 45 H 0.08 0.13 -0.16 -0.55 8.47 7.98 3hayA1 MET 45 HA 0.17 0.01 0.41 -0.75 4.52 4.36 3hayA1 MET 45 HB2 0.10 -0.07 0.11 -0.04 2.15 2.26 3hayA1 MET 45 HB3 0.13 0.16 0.06 -0.04 2.03 2.34 3hayA1 MET 45 HG2 0.59 0.01 -0.10 -0.04 2.63 3.10 3hayA1 MET 45 HG3 0.59 -0.04 0.06 -0.04 2.56 3.12 3hayA1 MET 45 HE3 -0.29 -0.01 0.03 -0.04 2.10 1.78 3hayA1 HIS 46 H 0.17 0.43 -0.36 -0.55 8.41 8.11 3hayA1 HIS 46 HA 0.13 0.07 0.21 -0.75 4.63 4.28 3hayA1 HIS 46 HB2 -0.00 0.04 -0.13 -0.04 3.26 3.13 3hayA1 HIS 46 HB3 -0.07 0.08 -0.11 -0.04 3.20 3.05 3hayA1 HIS 46 HD2 0.04 -0.06 0.01 -0.04 6.97 6.91 3hayA1 HIS 46 HE1 -0.12 0.53 -0.11 -0.04 7.75 8.00 3hayA1 ILE 47 H 0.03 0.24 -0.59 -0.55 8.25 7.38 3hayA1 ILE 47 HA -0.14 0.10 0.41 -0.75 4.18 3.79 3hayA1 ILE 47 HB 0.02 0.08 0.06 -0.04 1.89 2.01 3hayA1 ILE 47 HG12 0.05 -0.03 -0.05 -0.04 1.49 1.42 3hayA1 ILE 47 HG13 0.00 0.09 0.00 -0.04 1.21 1.27 3hayA1 ILE 47 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 3hayA1 ILE 47 HD13 0.09 -0.03 0.02 -0.04 0.88 0.92 3hayA1 GLN 48 H -0.07 0.27 -0.12 -0.55 8.47 8.01 3hayA1 GLN 48 HA -0.22 -0.04 0.45 -0.75 4.36 3.79 3hayA1 GLN 48 HB2 -0.90 0.09 0.13 -0.04 2.15 1.43 3hayA1 GLN 48 HB3 -0.56 -0.10 0.12 -0.04 2.02 1.44 3hayA1 GLN 48 HG2 -0.05 0.21 0.18 -0.04 2.40 2.70 3hayA1 GLN 48 HG3 -0.10 -0.06 0.04 -0.04 2.39 2.23 3hayA1 GLN 48 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 3hayA1 GLN 48 HE22 0.03 0.35 0.06 -0.04 7.69 8.09 3hayA1 PHE 49 H -0.03 0.53 -0.20 -0.55 8.34 8.09 3hayA1 PHE 49 HA -0.02 0.04 0.83 -0.75 4.62 4.71 3hayA1 PHE 49 HB2 0.09 0.05 0.19 -0.04 3.15 3.44 3hayA1 PHE 49 HB3 0.02 -0.08 0.13 -0.04 3.06 3.08 3hayA1 PHE 49 HD2 0.09 0.10 -0.01 -0.04 7.28 7.42 3hayA1 PHE 49 HE2 0.10 0.09 0.04 -0.04 7.38 7.57 3hayA1 PHE 49 HZ -0.00 -0.04 0.04 -0.04 7.32 7.28 3hayA1 GLY 50 H -0.07 0.36 -0.23 -0.55 8.43 7.94 3hayA1 GLY 50 HA2 -0.16 0.17 0.91 -0.51 4.01 4.42 3hayA1 GLY 50 HA3 -0.27 0.19 0.27 -0.51 4.01 3.70 3hayA1 VAL 51 H -0.07 0.79 0.30 -0.55 8.24 8.71 3hayA1 VAL 51 HA -0.05 0.35 0.98 -0.75 4.13 4.66 3hayA1 VAL 51 HB 0.10 -0.03 -0.05 -0.04 2.12 2.09 3hayA1 VAL 51 HG13 -0.03 -0.01 -0.35 -0.04 0.97 0.53 3hayA1 VAL 51 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.69 3hayA1 ILE 52 H -0.06 0.71 0.32 -0.55 8.25 8.67 3hayA1 ILE 52 HA -0.02 0.21 0.96 -0.75 4.18 4.57 3hayA1 ILE 52 HB -0.04 -0.08 0.14 -0.04 1.89 1.87 3hayA1 ILE 52 HG12 -0.07 0.05 -0.12 -0.04 1.49 1.31 3hayA1 ILE 52 HG13 -0.06 0.02 -0.05 -0.04 1.21 1.08 3hayA1 ILE 52 HG23 0.01 0.06 -0.16 -0.04 0.93 0.79 3hayA1 ILE 52 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 3hayA1 ASN 53 H 0.05 0.37 0.16 -0.55 8.53 8.56 3hayA1 ASN 53 HA -0.05 0.02 0.68 -0.75 4.76 4.66 3hayA1 ASN 53 HB2 0.18 0.02 0.02 -0.04 2.88 3.05 3hayA1 ASN 53 HB3 0.10 0.21 -0.13 -0.04 2.79 2.93 3hayA1 ASN 53 HD21 0.17 -0.06 -0.21 -0.04 7.03 6.90 3hayA1 ASN 53 HD22 0.03 0.11 -0.21 -0.04 7.74 7.62 3hayA1 LEU 54 H -0.07 0.66 0.25 -0.55 8.37 8.66 3hayA1 LEU 54 HA 0.02 0.23 0.76 -0.75 4.35 4.61 3hayA1 LEU 54 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.47 3hayA1 LEU 54 HB3 -0.05 0.21 0.12 -0.04 1.64 1.87 3hayA1 LEU 54 HG -0.01 -0.07 -0.68 -0.04 1.64 0.84 3hayA1 LEU 54 HD13 0.03 0.05 -0.09 -0.04 0.93 0.88 3hayA1 LEU 54 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 3hayA1 ASP 55 H 0.04 0.91 0.17 -0.55 8.40 8.97 3hayA1 ASP 55 HA 0.02 0.20 0.66 -0.75 4.63 4.75 3hayA1 ASP 55 HB2 0.05 -0.03 -0.19 -0.04 2.71 2.49 3hayA1 ASP 55 HB3 0.05 -0.13 -0.13 -0.04 2.70 2.45 3hayA1 LYS 56 H -0.01 0.89 0.12 -0.55 8.42 8.87 3hayA1 LYS 56 HA -0.00 0.06 0.58 -0.75 4.32 4.20 3hayA1 LYS 56 HB2 -0.06 -0.05 -0.06 -0.04 1.87 1.65 3hayA1 LYS 56 HB3 -0.04 0.08 -0.05 -0.04 1.79 1.74 3hayA1 LYS 56 HG2 -0.04 0.02 -0.46 -0.04 1.46 0.94 3hayA1 LYS 56 HG3 -0.07 0.06 -0.12 -0.04 1.46 1.29 3hayA1 LYS 56 HD2 -0.14 -0.11 -0.17 -0.04 1.69 1.23 3hayA1 LYS 56 HD3 -0.08 -0.06 -0.23 -0.04 1.68 1.27 3hayA1 LYS 56 HE2 -0.11 -0.14 -0.38 -0.04 2.99 2.32 3hayA1 LYS 56 HE3 -0.06 -0.07 -0.46 -0.04 2.99 2.36 3hayA1 PRO 57 HA 0.03 0.09 0.76 -0.51 4.44 4.81 3hayA1 PRO 57 HB2 0.08 0.16 0.06 -0.04 2.28 2.54 3hayA1 PRO 57 HB3 0.08 -0.07 0.16 -0.04 2.02 2.14 3hayA1 PRO 57 HG2 0.11 0.07 0.09 -0.04 2.03 2.25 3hayA1 PRO 57 HG3 0.11 -0.12 0.15 -0.04 2.03 2.12 3hayA1 PRO 57 HD2 0.04 0.06 0.29 -0.04 3.68 4.02 3hayA1 PRO 57 HD3 0.06 0.20 0.37 -0.04 3.65 4.24 3hayA1 PRO 58 HA -0.00 0.38 0.58 -0.51 4.44 4.88 3hayA1 PRO 58 HB2 0.01 -0.13 -0.01 -0.04 2.28 2.12 3hayA1 PRO 58 HB3 -0.00 0.25 0.00 -0.04 2.02 2.23 3hayA1 PRO 58 HG2 0.01 -0.07 0.09 -0.04 2.03 2.02 3hayA1 PRO 58 HG3 0.00 0.05 -0.02 -0.04 2.03 2.02 3hayA1 PRO 58 HD2 0.03 0.02 0.22 -0.04 3.68 3.91 3hayA1 PRO 58 HD3 0.02 0.03 0.29 -0.04 3.65 3.96 3hayA1 GLY 59 H 0.00 0.84 0.19 -0.55 8.43 8.92 3hayA1 GLY 59 HA2 0.03 -0.10 0.34 -0.51 4.01 3.77 3hayA1 GLY 59 HA3 0.07 0.13 0.75 -0.51 4.01 4.45 3hayA1 PRO 60 HA 0.02 0.04 0.61 -0.51 4.44 4.59 3hayA1 PRO 60 HB2 -0.32 0.04 -0.02 -0.04 2.28 1.94 3hayA1 PRO 60 HB3 0.16 -0.01 0.04 -0.04 2.02 2.16 3hayA1 PRO 60 HG2 -0.19 0.07 -0.11 -0.04 2.03 1.76 3hayA1 PRO 60 HG3 0.08 -0.00 -0.04 -0.04 2.03 2.03 3hayA1 PRO 60 HD2 0.03 0.32 -0.22 -0.04 3.68 3.77 3hayA1 PRO 60 HD3 0.16 0.10 -0.02 -0.04 3.65 3.85 3hayA1 THR 61 H -0.08 0.05 0.18 -0.55 8.28 7.89 3hayA1 THR 61 HA -0.15 0.24 0.68 -0.75 4.39 4.40 3hayA1 THR 61 HB -0.16 -0.05 0.12 -0.04 4.32 4.18 3hayA1 THR 61 HG23 -0.01 0.03 0.08 -0.04 1.22 1.28 3hayA1 SER 62 H -0.38 0.34 0.17 -0.55 8.46 8.05 3hayA1 SER 62 HA -0.34 0.15 0.33 -0.75 4.49 3.88 3hayA1 SER 62 HB2 -0.70 -0.07 0.14 -0.04 3.95 3.28 3hayA1 SER 62 HB3 -0.51 0.09 0.08 -0.04 3.93 3.56 3hayA1 HIS 63 H -0.66 0.05 -0.30 -0.55 8.41 6.96 3hayA1 HIS 63 HA -0.18 0.12 0.39 -0.75 4.63 4.21 3hayA1 HIS 63 HB2 -0.11 -0.01 -0.01 -0.04 3.26 3.09 3hayA1 HIS 63 HB3 -0.07 0.07 0.02 -0.04 3.20 3.17 3hayA1 HIS 63 HD2 -0.04 0.06 -0.05 -0.04 6.97 6.89 3hayA1 HIS 63 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.67 3hayA1 GLU 64 H -0.21 0.17 -0.23 -0.55 8.60 7.78 3hayA1 GLU 64 HA -0.23 0.07 0.48 -0.75 4.29 3.85 3hayA1 GLU 64 HB2 -0.38 0.14 0.09 -0.04 2.09 1.91 3hayA1 GLU 64 HB3 -0.38 0.02 0.00 -0.04 1.99 1.59 3hayA1 GLU 64 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 3hayA1 GLU 64 HG3 -0.04 -0.09 0.04 -0.04 2.34 2.21 3hayA1 VAL 65 H -0.54 0.31 -0.35 -0.55 8.24 7.11 3hayA1 VAL 65 HA -1.01 0.02 0.36 -0.75 4.13 2.74 3hayA1 VAL 65 HB -0.32 0.22 0.11 -0.04 2.12 2.09 3hayA1 VAL 65 HG13 -0.17 -0.01 -0.12 -0.04 0.97 0.63 3hayA1 VAL 65 HG23 -0.39 0.05 -0.09 -0.04 0.95 0.48 3hayA1 VAL 66 H -0.24 0.38 -0.22 -0.55 8.24 7.61 3hayA1 VAL 66 HA -0.07 0.05 0.30 -0.75 4.13 3.66 3hayA1 VAL 66 HB -0.04 0.15 0.11 -0.04 2.12 2.30 3hayA1 VAL 66 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.73 3hayA1 VAL 66 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 3hayA1 ALA 67 H -0.15 0.31 -0.26 -0.55 8.40 7.75 3hayA1 ALA 67 HA 0.03 0.02 0.21 -0.75 4.34 3.84 3hayA1 ALA 67 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 3hayA1 TRP 68 H -0.08 0.42 -0.28 -0.55 7.97 7.48 3hayA1 TRP 68 HA -0.01 0.03 0.51 -0.75 4.62 4.39 3hayA1 TRP 68 HB2 -0.03 0.10 0.12 -0.04 3.23 3.38 3hayA1 TRP 68 HB3 -0.02 -0.06 0.05 -0.04 3.23 3.16 3hayA1 TRP 68 HD1 -0.01 -0.09 -0.12 -0.04 7.22 6.96 3hayA1 TRP 68 HE1 -0.01 -0.07 -0.02 -0.04 10.20 10.06 3hayA1 TRP 68 HE3 -0.04 -0.01 -0.01 -0.04 7.59 7.50 3hayA1 TRP 68 HZ2 -0.01 -0.05 -0.05 -0.04 7.44 7.29 3hayA1 TRP 68 HZ3 -0.04 0.01 -0.03 -0.04 7.13 7.04 3hayA1 TRP 68 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.10 3hayA1 ILE 69 H 0.10 0.50 -0.02 -0.55 8.25 8.28 3hayA1 ILE 69 HA 0.04 -0.02 0.43 -0.75 4.18 3.87 3hayA1 ILE 69 HB 0.00 0.15 0.11 -0.04 1.89 2.11 3hayA1 ILE 69 HG12 0.04 -0.07 0.00 -0.04 1.49 1.42 3hayA1 ILE 69 HG13 0.05 0.07 0.10 -0.04 1.21 1.39 3hayA1 ILE 69 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3hayA1 ILE 69 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.67 3hayA1 LYS 70 H 0.04 0.59 -0.17 -0.55 8.42 8.32 3hayA1 LYS 70 HA 0.00 -0.05 0.31 -0.75 4.32 3.83 3hayA1 LYS 70 HB2 0.04 0.07 0.09 -0.04 1.87 2.03 3hayA1 LYS 70 HB3 0.03 0.05 -0.08 -0.04 1.79 1.75 3hayA1 LYS 70 HG2 0.01 -0.04 -0.25 -0.04 1.46 1.14 3hayA1 LYS 70 HG3 0.01 0.04 -0.18 -0.04 1.46 1.28 3hayA1 LYS 70 HD2 0.01 -0.06 -0.14 -0.04 1.69 1.45 3hayA1 LYS 70 HD3 0.02 -0.06 -0.14 -0.04 1.68 1.46 3hayA1 LYS 70 HE2 0.02 0.06 -0.07 -0.04 2.99 2.96 3hayA1 LYS 70 HE3 0.01 0.02 -0.23 -0.04 2.99 2.75 3hayA1 LYS 71 H 0.08 0.38 -0.27 -0.55 8.42 8.04 3hayA1 LYS 71 HA 0.03 0.08 0.51 -0.75 4.32 4.19 3hayA1 LYS 71 HB2 0.08 0.06 0.14 -0.04 1.87 2.11 3hayA1 LYS 71 HB3 0.07 0.02 0.16 -0.04 1.79 1.99 3hayA1 LYS 71 HG2 0.04 0.00 0.03 -0.04 1.46 1.49 3hayA1 LYS 71 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 3hayA1 LYS 71 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.63 3hayA1 LYS 71 HD3 0.02 0.02 -0.07 -0.04 1.68 1.62 3hayA1 LYS 71 HE2 0.03 0.02 -0.05 -0.04 2.99 2.96 3hayA1 LYS 71 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 3hayA1 ILE 72 H 0.03 0.67 0.11 -0.55 8.25 8.52 3hayA1 ILE 72 HA 0.03 0.01 0.32 -0.75 4.18 3.79 3hayA1 ILE 72 HB -0.04 0.02 0.10 -0.04 1.89 1.93 3hayA1 ILE 72 HG12 0.04 -0.06 0.04 -0.04 1.49 1.47 3hayA1 ILE 72 HG13 0.05 0.09 0.15 -0.04 1.21 1.46 3hayA1 ILE 72 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.83 3hayA1 ILE 72 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.78 3hayA1 LEU 73 H -0.13 0.46 -0.16 -0.55 8.37 7.99 3hayA1 LEU 73 HA -0.87 0.11 0.65 -0.75 4.35 3.49 3hayA1 LEU 73 HB2 -0.13 0.06 -0.06 -0.04 1.64 1.46 3hayA1 LEU 73 HB3 -0.28 -0.03 0.06 -0.04 1.64 1.35 3hayA1 LEU 73 HG -0.17 0.06 0.04 -0.04 1.64 1.53 3hayA1 LEU 73 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3hayA1 LEU 73 HD23 -0.69 -0.02 -0.18 -0.04 0.89 -0.05 3hayA1 ASN 74 H -0.04 0.15 -0.62 -0.55 8.53 7.47 3hayA1 ASN 74 HA 0.02 0.13 0.38 -0.75 4.76 4.53 3hayA1 ASN 74 HB2 0.06 0.01 -0.23 -0.04 2.88 2.67 3hayA1 ASN 74 HB3 0.06 0.01 0.19 -0.04 2.79 3.01 3hayA1 ASN 74 HD21 0.03 -0.11 0.01 -0.04 7.03 6.93 3hayA1 ASN 74 HD22 0.03 0.20 0.09 -0.04 7.74 8.02 3hayA1 LEU 75 H -0.00 0.50 0.13 -0.55 8.37 8.45 3hayA1 LEU 75 HA 0.01 0.14 0.90 -0.75 4.35 4.65 3hayA1 LEU 75 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.56 3hayA1 LEU 75 HB3 -0.01 -0.13 0.07 -0.04 1.64 1.53 3hayA1 LEU 75 HG -0.01 0.04 -0.29 -0.04 1.64 1.33 3hayA1 LEU 75 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 3hayA1 LEU 75 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 3hayA1 GLU 76 H -0.00 0.10 0.17 -0.55 8.60 8.32 3hayA1 GLU 76 HA 0.01 0.22 0.72 -0.75 4.29 4.49 3hayA1 GLU 76 HB2 0.00 -0.01 0.10 -0.04 2.09 2.15 3hayA1 GLU 76 HB3 0.01 0.04 -0.00 -0.04 1.99 1.99 3hayA1 GLU 76 HG2 -0.00 -0.05 0.14 -0.04 2.34 2.39 3hayA1 GLU 76 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 3hayA1 LYS 77 H -0.01 0.11 0.05 -0.55 8.42 8.01 3hayA1 LYS 77 HA -0.00 0.13 0.61 -0.75 4.32 4.31 3hayA1 LYS 77 HB2 -0.01 0.08 -0.07 -0.04 1.87 1.83 3hayA1 LYS 77 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.76 3hayA1 LYS 77 HG2 -0.01 -0.02 -0.23 -0.04 1.46 1.15 3hayA1 LYS 77 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 3hayA1 LYS 77 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 3hayA1 LYS 77 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.55 3hayA1 LYS 77 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 3hayA1 LYS 77 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 3hayA1 ALA 78 H -0.00 0.27 0.14 -0.55 8.40 8.27 3hayA1 ALA 78 HA -0.02 0.17 0.65 -0.75 4.34 4.39 3hayA1 ALA 78 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 3hayA1 GLY 79 H -0.02 0.64 0.28 -0.55 8.43 8.77 3hayA1 GLY 79 HA2 -0.01 0.13 0.80 -0.51 4.01 4.41 3hayA1 GLY 79 HA3 -0.07 0.04 0.32 -0.51 4.01 3.79 3hayA1 HIS 80 H -0.37 0.26 0.25 -0.55 8.41 8.01 3hayA1 HIS 80 HA -0.10 0.39 0.97 -0.75 4.63 5.15 3hayA1 HIS 80 HB2 -0.10 0.11 0.05 -0.04 3.26 3.27 3hayA1 HIS 80 HB3 -0.09 0.03 -0.19 -0.04 3.20 2.91 3hayA1 HIS 80 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.85 3hayA1 HIS 80 HE1 0.03 -0.07 -0.22 -0.04 7.75 7.44 3hayA1 GLY 81 H -0.03 0.41 0.17 -0.55 8.43 8.44 3hayA1 GLY 81 HA2 -0.05 0.08 0.60 -0.51 4.01 4.13 3hayA1 GLY 81 HA3 -0.07 0.03 0.38 -0.51 4.01 3.84 3hayA1 GLY 82 H 0.14 0.22 -0.24 -0.55 8.43 8.00 3hayA1 GLY 82 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 3hayA1 GLY 82 HA3 0.05 0.24 0.73 -0.51 4.01 4.52 3hayA1 THR 83 H 0.02 0.16 0.11 -0.55 8.28 8.02 3hayA1 THR 83 HA -0.27 0.12 0.80 -0.75 4.39 4.28 3hayA1 THR 83 HB -0.02 -0.00 0.13 -0.04 4.32 4.38 3hayA1 THR 83 HG23 -0.24 -0.02 -0.13 -0.04 1.22 0.79 3hayA1 LEU 84 H -0.21 0.18 0.13 -0.55 8.37 7.94 3hayA1 LEU 84 HA -0.08 0.12 0.90 -0.75 4.35 4.54 3hayA1 LEU 84 HB2 -0.11 0.01 -0.01 -0.04 1.64 1.49 3hayA1 LEU 84 HB3 -0.07 0.09 -0.15 -0.04 1.64 1.48 3hayA1 LEU 84 HG -0.01 0.00 -0.23 -0.04 1.64 1.36 3hayA1 LEU 84 HD13 -0.01 0.03 -0.17 -0.04 0.93 0.74 3hayA1 LEU 84 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 3hayA1 ASP 85 H -0.08 0.07 0.09 -0.55 8.40 7.93 3hayA1 ASP 85 HA -0.08 0.09 0.32 -0.75 4.63 4.21 3hayA1 ASP 85 HB2 -0.06 -0.06 0.09 -0.04 2.71 2.64 3hayA1 ASP 85 HB3 -0.04 0.00 0.09 -0.04 2.70 2.71 3hayA1 PRO 86 HA -0.05 0.39 0.16 -0.51 4.44 4.43 3hayA1 PRO 86 HB2 -0.01 -0.09 0.09 -0.04 2.28 2.23 3hayA1 PRO 86 HB3 -0.01 0.41 0.04 -0.04 2.02 2.42 3hayA1 PRO 86 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 3hayA1 PRO 86 HG3 -0.03 -0.02 -0.04 -0.04 2.03 1.89 3hayA1 PRO 86 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 3hayA1 PRO 86 HD3 -0.06 0.08 0.19 -0.04 3.65 3.82 3hayA1 LYS 87 H -0.02 0.02 -0.11 -0.55 8.42 7.76 3hayA1 LYS 87 HA -0.01 0.08 0.45 -0.75 4.32 4.10 3hayA1 LYS 87 HB2 -0.02 -0.08 0.01 -0.04 1.87 1.74 3hayA1 LYS 87 HB3 -0.01 0.04 0.05 -0.04 1.79 1.84 3hayA1 LYS 87 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 3hayA1 LYS 87 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 3hayA1 LYS 87 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3hayA1 LYS 87 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 3hayA1 LYS 87 HE2 0.01 0.06 0.06 -0.04 2.99 3.08 3hayA1 LYS 87 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 3hayA1 VAL 88 H -0.04 -0.06 -0.48 -0.55 8.24 7.11 3hayA1 VAL 88 HA -0.03 0.13 0.45 -0.75 4.13 3.93 3hayA1 VAL 88 HB -0.06 0.10 0.00 -0.04 2.12 2.13 3hayA1 VAL 88 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 3hayA1 VAL 88 HG23 -0.08 -0.06 -0.02 -0.04 0.95 0.75 3hayA1 SER 89 H -0.01 0.13 0.26 -0.55 8.46 8.29 3hayA1 SER 89 HA -0.01 0.29 0.58 -0.75 4.49 4.59 3hayA1 SER 89 HB2 0.01 0.02 0.28 -0.04 3.95 4.21 3hayA1 SER 89 HB3 0.00 0.06 -0.00 -0.04 3.93 3.95 3hayA1 GLY 90 H 0.01 0.48 0.25 -0.55 8.43 8.62 3hayA1 GLY 90 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 3hayA1 GLY 90 HA3 0.02 0.16 0.92 -0.51 4.01 4.60 3hayA1 VAL 91 H 0.00 0.16 -0.02 -0.55 8.24 7.83 3hayA1 VAL 91 HA -0.01 0.21 0.34 -0.75 4.13 3.92 3hayA1 VAL 91 HB -0.02 -0.07 -0.22 -0.04 2.12 1.77 3hayA1 VAL 91 HG13 0.01 0.01 -0.36 -0.04 0.97 0.60 3hayA1 VAL 91 HG23 0.02 0.04 -0.27 -0.04 0.95 0.71 3hayA1 LEU 92 H -0.06 0.59 0.26 -0.55 8.37 8.61 3hayA1 LEU 92 HA -0.11 0.15 0.54 -0.75 4.35 4.18 3hayA1 LEU 92 HB2 -0.08 0.05 -0.17 -0.04 1.64 1.40 3hayA1 LEU 92 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.50 3hayA1 LEU 92 HG -0.09 0.09 -0.24 -0.04 1.64 1.35 3hayA1 LEU 92 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3hayA1 LEU 92 HD23 -0.13 -0.03 -0.07 -0.04 0.89 0.62 3hayA1 PRO 93 HA -0.51 0.19 0.72 -0.51 4.44 4.33 3hayA1 PRO 93 HB2 -0.38 -0.06 -0.01 -0.04 2.28 1.79 3hayA1 PRO 93 HB3 -1.37 0.05 0.01 -0.04 2.02 0.67 3hayA1 PRO 93 HG2 -0.30 0.09 0.10 -0.04 2.03 1.88 3hayA1 PRO 93 HG3 -0.74 0.08 0.02 -0.04 2.03 1.35 3hayA1 PRO 93 HD2 -0.16 -0.02 0.24 -0.04 3.68 3.70 3hayA1 PRO 93 HD3 -0.19 0.19 0.04 -0.04 3.65 3.64 3hayA1 VAL 94 H -0.18 0.44 0.22 -0.55 8.24 8.18 3hayA1 VAL 94 HA -0.07 0.28 1.16 -0.75 4.13 4.75 3hayA1 VAL 94 HB -0.06 -0.12 0.27 -0.04 2.12 2.17 3hayA1 VAL 94 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 3hayA1 VAL 94 HG23 -0.07 0.04 -0.15 -0.04 0.95 0.74 3hayA1 ALA 95 H -0.06 0.26 -0.05 -0.55 8.40 8.00 3hayA1 ALA 95 HA -0.05 0.12 0.56 -0.75 4.34 4.22 3hayA1 ALA 95 HB3 -0.05 0.00 0.00 -0.04 1.41 1.33 3hayA1 LEU 96 H -0.05 0.32 0.14 -0.55 8.37 8.24 3hayA1 LEU 96 HA -0.04 0.12 1.06 -0.75 4.35 4.74 3hayA1 LEU 96 HB2 -0.08 0.20 0.17 -0.04 1.64 1.88 3hayA1 LEU 96 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.57 3hayA1 LEU 96 HG -0.06 0.06 -0.19 -0.04 1.64 1.40 3hayA1 LEU 96 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.70 3hayA1 LEU 96 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.67 3hayA1 GLU 97 H -0.04 0.46 0.25 -0.55 8.60 8.73 3hayA1 GLU 97 HA -0.05 -0.02 0.45 -0.75 4.29 3.92 3hayA1 GLU 97 HB2 -0.15 0.25 0.10 -0.04 2.09 2.25 3hayA1 GLU 97 HB3 -0.14 -0.04 0.23 -0.04 1.99 2.00 3hayA1 GLU 97 HG2 -0.05 0.02 0.08 -0.04 2.34 2.35 3hayA1 GLU 97 HG3 -0.07 0.04 -0.06 -0.04 2.34 2.21 3hayA1 LYS 98 H -0.21 0.36 0.42 -0.55 8.42 8.43 3hayA1 LYS 98 HA -0.00 0.06 0.65 -0.75 4.32 4.27 3hayA1 LYS 98 HB2 -0.37 0.09 0.08 -0.04 1.87 1.63 3hayA1 LYS 98 HB3 0.11 0.05 0.11 -0.04 1.79 2.02 3hayA1 LYS 98 HG2 -0.25 -0.08 0.10 -0.04 1.46 1.18 3hayA1 LYS 98 HG3 -0.45 0.00 0.04 -0.04 1.46 1.01 3hayA1 LYS 98 HD2 0.03 0.07 0.05 -0.04 1.69 1.80 3hayA1 LYS 98 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.66 3hayA1 LYS 98 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 3hayA1 LYS 98 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.86 3hayA1 ALA 99 H -0.05 0.71 0.32 -0.55 8.40 8.83 3hayA1 ALA 99 HA -0.00 0.04 0.47 -0.75 4.34 4.10 3hayA1 ALA 99 HB3 -0.02 0.03 0.16 -0.04 1.41 1.54 3hayA1 THR 100 H 0.04 0.35 -1.13 -0.55 8.28 6.98 3hayA1 THR 100 HA -0.02 -0.02 0.12 -0.75 4.39 3.72 3hayA1 THR 100 HB 0.02 0.04 -0.12 -0.04 4.32 4.23 3hayA1 THR 100 HG23 -0.02 -0.04 -0.34 -0.04 1.22 0.78 3hayA1 ARG 101 H 0.16 0.31 -0.14 -0.55 8.46 8.24 3hayA1 ARG 101 HA 0.06 0.09 0.32 -0.75 4.34 4.05 3hayA1 ARG 101 HB2 0.42 0.09 -0.01 -0.04 1.90 2.37 3hayA1 ARG 101 HB3 0.15 -0.02 0.06 -0.04 1.80 1.95 3hayA1 ARG 101 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.63 3hayA1 ARG 101 HG3 0.08 0.03 0.02 -0.04 1.67 1.76 3hayA1 ARG 101 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 3hayA1 ARG 101 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 3hayA1 VAL 102 H -0.00 0.25 -0.66 -0.55 8.24 7.27 3hayA1 VAL 102 HA -0.06 0.05 0.25 -0.75 4.13 3.61 3hayA1 VAL 102 HB -0.16 0.03 0.04 -0.04 2.12 2.00 3hayA1 VAL 102 HG13 -0.53 -0.02 -0.08 -0.04 0.97 0.30 3hayA1 VAL 102 HG23 -0.05 0.08 -0.18 -0.04 0.95 0.76 3hayA1 VAL 103 H -0.01 0.25 -0.82 -0.55 8.24 7.10 3hayA1 VAL 103 HA -0.02 0.06 0.34 -0.75 4.13 3.75 3hayA1 VAL 103 HB -0.09 0.03 0.01 -0.04 2.12 2.03 3hayA1 VAL 103 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.70 3hayA1 VAL 103 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 3hayA1 GLN 104 H 0.03 0.51 -0.18 -0.55 8.47 8.28 3hayA1 GLN 104 HA 0.01 0.03 0.35 -0.75 4.36 4.00 3hayA1 GLN 104 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 3hayA1 GLN 104 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3hayA1 GLN 104 HG2 0.08 0.12 -0.03 -0.04 2.40 2.53 3hayA1 GLN 104 HG3 0.05 0.02 -0.36 -0.04 2.39 2.06 3hayA1 GLN 104 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 3hayA1 GLN 104 HE22 0.09 0.09 -0.02 -0.04 7.69 7.80 3hayA1 ALA 105 H 0.04 0.32 -0.54 -0.55 8.40 7.67 3hayA1 ALA 105 HA 0.07 0.12 0.70 -0.75 4.34 4.47 3hayA1 ALA 105 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 3hayA1 LEU 106 H 0.05 0.34 -0.12 -0.55 8.37 8.10 3hayA1 LEU 106 HA 0.04 0.11 0.72 -0.75 4.35 4.47 3hayA1 LEU 106 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 3hayA1 LEU 106 HB3 0.00 0.00 0.06 -0.04 1.64 1.66 3hayA1 LEU 106 HG 0.16 0.01 -0.02 -0.04 1.64 1.75 3hayA1 LEU 106 HD13 0.21 0.04 -0.16 -0.04 0.93 0.99 3hayA1 LEU 106 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 3hayA1 LEU 107 H 0.03 0.26 -0.04 -0.55 8.37 8.07 3hayA1 LEU 107 HA 0.01 0.06 0.50 -0.75 4.35 4.16 3hayA1 LEU 107 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 3hayA1 LEU 107 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 3hayA1 LEU 107 HG -0.03 0.16 -0.04 -0.04 1.64 1.69 3hayA1 LEU 107 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3hayA1 LEU 107 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 3hayA1 PRO 108 HA 0.04 0.14 0.81 -0.51 4.44 4.92 3hayA1 PRO 108 HB2 0.06 -0.01 0.02 -0.04 2.28 2.31 3hayA1 PRO 108 HB3 0.04 -0.01 0.05 -0.04 2.02 2.05 3hayA1 PRO 108 HG2 0.08 0.07 -0.05 -0.04 2.03 2.09 3hayA1 PRO 108 HG3 0.05 0.07 0.05 -0.04 2.03 2.15 3hayA1 PRO 108 HD2 0.08 0.13 -0.67 -0.04 3.68 3.18 3hayA1 PRO 108 HD3 0.04 0.14 -0.10 -0.04 3.65 3.69 3hayA1 ALA 109 H 0.04 0.12 -0.43 -0.55 8.40 7.59 3hayA1 ALA 109 HA 0.07 0.01 0.35 -0.75 4.34 4.01 3hayA1 ALA 109 HB3 -0.12 0.06 0.13 -0.04 1.41 1.44 3hayA1 GLY 110 H -0.00 0.04 0.20 -0.55 8.43 8.12 3hayA1 GLY 110 HA2 0.11 0.07 0.56 -0.51 4.01 4.23 3hayA1 GLY 110 HA3 -0.00 -0.07 0.40 -0.51 4.01 3.83 3hayA1 LYS 111 H 0.04 0.77 0.42 -0.55 8.42 9.10 3hayA1 LYS 111 HA -0.15 0.18 0.97 -0.75 4.32 4.57 3hayA1 LYS 111 HB2 -0.10 -0.04 0.03 -0.04 1.87 1.72 3hayA1 LYS 111 HB3 -0.48 -0.02 0.19 -0.04 1.79 1.44 3hayA1 LYS 111 HG2 -0.02 0.14 -0.24 -0.04 1.46 1.31 3hayA1 LYS 111 HG3 0.02 -0.12 -0.01 -0.04 1.46 1.31 3hayA1 LYS 111 HD2 -0.10 -0.03 0.11 -0.04 1.69 1.63 3hayA1 LYS 111 HD3 -0.07 -0.03 0.06 -0.04 1.68 1.59 3hayA1 LYS 111 HE2 0.02 -0.15 0.04 -0.04 2.99 2.85 3hayA1 LYS 111 HE3 -0.02 0.12 0.07 -0.04 2.99 3.12 3hayA1 GLU 112 H -0.43 0.71 0.44 -0.55 8.60 8.77 3hayA1 GLU 112 HA -0.25 0.12 0.90 -0.75 4.29 4.30 3hayA1 GLU 112 HB2 -0.06 0.07 -0.06 -0.04 2.09 1.99 3hayA1 GLU 112 HB3 -0.09 -0.11 0.09 -0.04 1.99 1.83 3hayA1 GLU 112 HG2 -0.04 0.02 -0.19 -0.04 2.34 2.09 3hayA1 GLU 112 HG3 -0.07 0.02 -0.27 -0.04 2.34 1.98 3hayA1 TYR 113 H -0.03 0.84 0.51 -0.55 8.29 9.05 3hayA1 TYR 113 HA -0.04 0.02 1.23 -0.75 4.56 5.02 3hayA1 TYR 113 HB2 -0.07 -0.02 0.03 -0.04 3.06 2.95 3hayA1 TYR 113 HB3 -0.07 0.10 0.08 -0.04 2.98 3.05 3hayA1 TYR 113 HD2 -0.04 0.02 -0.03 -0.04 7.15 7.07 3hayA1 TYR 113 HE2 -0.04 0.05 -0.03 -0.04 6.85 6.79 3hayA1 VAL 114 H 0.04 0.76 0.39 -0.55 8.24 8.87 3hayA1 VAL 114 HA -0.11 0.18 1.03 -0.75 4.13 4.49 3hayA1 VAL 114 HB -0.03 0.02 0.14 -0.04 2.12 2.21 3hayA1 VAL 114 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.67 3hayA1 VAL 114 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 3hayA1 ALA 115 H -0.54 0.65 0.32 -0.55 8.40 8.29 3hayA1 ALA 115 HA -0.23 0.13 1.12 -0.75 4.34 4.60 3hayA1 ALA 115 HB3 -0.57 0.01 -0.03 -0.04 1.41 0.77 3hayA1 LEU 116 H -0.14 0.43 0.32 -0.55 8.37 8.43 3hayA1 LEU 116 HA -0.07 0.37 1.10 -0.75 4.35 5.00 3hayA1 LEU 116 HB2 -0.06 -0.01 0.00 -0.04 1.64 1.54 3hayA1 LEU 116 HB3 -0.05 -0.02 0.13 -0.04 1.64 1.66 3hayA1 LEU 116 HG -0.00 -0.05 -0.22 -0.04 1.64 1.33 3hayA1 LEU 116 HD13 0.01 0.05 -0.19 -0.04 0.93 0.76 3hayA1 LEU 116 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 3hayA1 MET 117 H 0.08 0.46 0.27 -0.55 8.47 8.73 3hayA1 MET 117 HA -0.02 0.12 1.07 -0.75 4.52 4.93 3hayA1 MET 117 HB2 0.26 -0.02 -0.20 -0.04 2.15 2.15 3hayA1 MET 117 HB3 0.23 0.01 0.09 -0.04 2.03 2.31 3hayA1 MET 117 HG2 -0.06 0.02 -0.33 -0.04 2.63 2.21 3hayA1 MET 117 HG3 -0.04 0.09 -0.07 -0.04 2.56 2.50 3hayA1 MET 117 HE3 -0.17 -0.00 -0.14 -0.04 2.10 1.74 3hayA1 HIS 118 H -0.13 0.17 0.25 -0.55 8.41 8.15 3hayA1 HIS 118 HA -0.12 0.16 0.83 -0.75 4.63 4.75 3hayA1 HIS 118 HB2 -0.15 -0.07 0.05 -0.04 3.26 3.05 3hayA1 HIS 118 HB3 -0.49 -0.05 0.09 -0.04 3.20 2.70 3hayA1 HIS 118 HD2 -0.06 -0.08 -0.32 -0.04 6.97 6.46 3hayA1 HIS 118 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 3hayA1 LEU 119 H -0.56 0.72 0.41 -0.55 8.37 8.39 3hayA1 LEU 119 HA -0.38 0.20 1.01 -0.75 4.35 4.43 3hayA1 LEU 119 HB2 -0.21 0.10 0.20 -0.04 1.64 1.69 3hayA1 LEU 119 HB3 -0.16 -0.13 0.01 -0.04 1.64 1.32 3hayA1 LEU 119 HG -0.16 -0.00 -0.31 -0.04 1.64 1.13 3hayA1 LEU 119 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.66 3hayA1 LEU 119 HD23 -0.11 0.03 -0.06 -0.04 0.89 0.71 3hayA1 HIS 120 H -0.20 0.37 0.09 -0.55 8.41 8.12 3hayA1 HIS 120 HA 0.04 0.08 0.35 -0.75 4.63 4.34 3hayA1 HIS 120 HB2 0.04 0.21 0.06 -0.04 3.26 3.53 3hayA1 HIS 120 HB3 0.07 -0.05 0.13 -0.04 3.20 3.31 3hayA1 HIS 120 HD2 0.31 -0.01 -0.11 -0.04 6.97 7.12 3hayA1 HIS 120 HE1 0.25 -0.06 -0.26 -0.04 7.75 7.63 3hayA1 GLY 121 H -0.04 0.03 -0.34 -0.55 8.43 7.54 3hayA1 GLY 121 HA2 0.02 0.20 0.82 -0.51 4.01 4.55 3hayA1 GLY 121 HA3 0.01 -0.03 0.29 -0.51 4.01 3.78 3hayA1 ASP 122 H -0.00 0.21 0.11 -0.55 8.40 8.16 3hayA1 ASP 122 HA -0.02 0.20 0.89 -0.75 4.63 4.94 3hayA1 ASP 122 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 3hayA1 ASP 122 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 3hayA1 VAL 123 H -0.02 0.32 0.08 -0.55 8.24 8.06 3hayA1 VAL 123 HA -0.01 0.19 0.82 -0.75 4.13 4.38 3hayA1 VAL 123 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 3hayA1 VAL 123 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.85 3hayA1 VAL 123 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.73 3hayA1 PRO 124 HA -0.01 0.04 0.46 -0.51 4.44 4.43 3hayA1 PRO 124 HB2 -0.00 -0.08 -0.02 -0.04 2.28 2.14 3hayA1 PRO 124 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 3hayA1 PRO 124 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 3hayA1 PRO 124 HG3 -0.00 0.08 0.08 -0.04 2.03 2.16 3hayA1 PRO 124 HD2 -0.01 0.17 0.25 -0.04 3.68 4.06 3hayA1 PRO 124 HD3 -0.00 0.16 0.08 -0.04 3.65 3.85 3hayA1 GLU 125 H -0.00 0.12 0.20 -0.55 8.60 8.37 3hayA1 GLU 125 HA -0.01 0.17 0.19 -0.75 4.29 3.89 3hayA1 GLU 125 HB2 0.00 -0.03 0.18 -0.04 2.09 2.20 3hayA1 GLU 125 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 3hayA1 GLU 125 HG2 -0.00 0.04 0.08 -0.04 2.34 2.42 3hayA1 GLU 125 HG3 -0.00 -0.03 0.15 -0.04 2.34 2.42 3hayA1 ASP 126 H -0.00 0.09 -0.03 -0.55 8.40 7.92 3hayA1 ASP 126 HA 0.00 0.08 0.30 -0.75 4.63 4.26 3hayA1 ASP 126 HB2 0.00 0.05 0.06 -0.04 2.71 2.79 3hayA1 ASP 126 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 3hayA1 LYS 127 H -0.00 0.24 -0.27 -0.55 8.42 7.84 3hayA1 LYS 127 HA 0.00 0.07 0.44 -0.75 4.32 4.07 3hayA1 LYS 127 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.83 3hayA1 LYS 127 HB3 -0.00 0.10 -0.05 -0.04 1.79 1.80 3hayA1 LYS 127 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 3hayA1 LYS 127 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 3hayA1 LYS 127 HD2 0.00 0.05 -0.03 -0.04 1.69 1.67 3hayA1 LYS 127 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 3hayA1 LYS 127 HE2 0.01 0.09 0.01 -0.04 2.99 3.06 3hayA1 LYS 127 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 3hayA1 ILE 128 H -0.01 0.35 -0.26 -0.55 8.25 7.79 3hayA1 ILE 128 HA -0.02 0.09 0.33 -0.75 4.18 3.83 3hayA1 ILE 128 HB -0.02 0.07 0.09 -0.04 1.89 1.99 3hayA1 ILE 128 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.34 3hayA1 ILE 128 HG13 -0.02 0.00 -0.02 -0.04 1.21 1.13 3hayA1 ILE 128 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.69 3hayA1 ILE 128 HD13 -0.03 0.03 -0.04 -0.04 0.88 0.81 3hayA1 ILE 129 H -0.01 0.25 -0.08 -0.55 8.25 7.86 3hayA1 ILE 129 HA -0.01 0.07 0.45 -0.75 4.18 3.94 3hayA1 ILE 129 HB 0.00 0.05 0.12 -0.04 1.89 2.02 3hayA1 ILE 129 HG12 0.01 0.01 0.03 -0.04 1.49 1.49 3hayA1 ILE 129 HG13 0.00 -0.01 0.01 -0.04 1.21 1.17 3hayA1 ILE 129 HG23 0.01 0.01 -0.13 -0.04 0.93 0.79 3hayA1 ILE 129 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 3hayA1 GLN 130 H 0.00 0.31 -0.28 -0.55 8.47 7.96 3hayA1 GLN 130 HA 0.01 0.03 0.43 -0.75 4.36 4.07 3hayA1 GLN 130 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 3hayA1 GLN 130 HB3 0.01 0.18 0.12 -0.04 2.02 2.28 3hayA1 GLN 130 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 3hayA1 GLN 130 HG3 0.00 -0.03 0.05 -0.04 2.39 2.37 3hayA1 GLN 130 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3hayA1 GLN 130 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 3hayA1 VAL 131 H 0.02 0.40 -0.24 -0.55 8.24 7.87 3hayA1 VAL 131 HA 0.05 0.07 0.62 -0.75 4.13 4.12 3hayA1 VAL 131 HB 0.03 0.09 0.10 -0.04 2.12 2.30 3hayA1 VAL 131 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.01 3hayA1 VAL 131 HG23 0.03 0.05 -0.00 -0.04 0.95 0.99 3hayA1 MET 132 H 0.02 0.38 -0.12 -0.55 8.47 8.20 3hayA1 MET 132 HA 0.02 0.02 0.37 -0.75 4.52 4.17 3hayA1 MET 132 HB2 -0.04 0.10 0.08 -0.04 2.15 2.24 3hayA1 MET 132 HB3 -0.01 0.03 -0.01 -0.04 2.03 2.01 3hayA1 MET 132 HG2 -0.13 -0.07 -0.13 -0.04 2.63 2.26 3hayA1 MET 132 HG3 -0.15 0.02 -0.02 -0.04 2.56 2.37 3hayA1 MET 132 HE3 -0.98 -0.01 -0.16 -0.04 2.10 0.90 3hayA1 LYS 133 H 0.04 0.60 -0.15 -0.55 8.42 8.36 3hayA1 LYS 133 HA 0.05 0.05 0.55 -0.75 4.32 4.22 3hayA1 LYS 133 HB2 0.03 -0.05 0.09 -0.04 1.87 1.90 3hayA1 LYS 133 HB3 0.02 0.13 0.13 -0.04 1.79 2.03 3hayA1 LYS 133 HG2 0.02 0.02 -0.15 -0.04 1.46 1.31 3hayA1 LYS 133 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 3hayA1 LYS 133 HD2 0.01 0.10 -0.02 -0.04 1.69 1.74 3hayA1 LYS 133 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 3hayA1 LYS 133 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 3hayA1 LYS 133 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 3hayA1 GLU 134 H 0.05 0.21 -0.45 -0.55 8.60 7.86 3hayA1 GLU 134 HA -0.04 0.02 0.26 -0.75 4.29 3.78 3hayA1 GLU 134 HB2 -0.02 0.15 0.22 -0.04 2.09 2.39 3hayA1 GLU 134 HB3 -0.13 0.07 0.05 -0.04 1.99 1.94 3hayA1 GLU 134 HG2 -0.18 -0.03 0.04 -0.04 2.34 2.13 3hayA1 GLU 134 HG3 -0.08 -0.03 0.09 -0.04 2.34 2.28 3hayA1 PHE 135 H 0.21 0.25 -0.51 -0.55 8.34 7.74 3hayA1 PHE 135 HA -0.01 0.10 0.56 -0.75 4.62 4.52 3hayA1 PHE 135 HB2 -0.03 0.08 0.05 -0.04 3.15 3.21 3hayA1 PHE 135 HB3 -0.01 -0.08 0.11 -0.04 3.06 3.03 3hayA1 PHE 135 HD2 -0.01 0.15 -0.05 -0.04 7.28 7.33 3hayA1 PHE 135 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 3hayA1 PHE 135 HZ 0.01 0.06 -0.18 -0.04 7.32 7.17 3hayA1 GLU 136 H 0.01 0.38 -0.66 -0.55 8.60 7.79 3hayA1 GLU 136 HA 0.07 0.08 0.76 -0.75 4.29 4.45 3hayA1 GLU 136 HB2 0.05 0.10 0.14 -0.04 2.09 2.34 3hayA1 GLU 136 HB3 0.07 0.01 0.03 -0.04 1.99 2.06 3hayA1 GLU 136 HG2 0.11 -0.11 -0.11 -0.04 2.34 2.19 3hayA1 GLU 136 HG3 0.09 0.08 -0.33 -0.04 2.34 2.13 3hayA1 GLY 137 H 0.01 0.29 0.14 -0.55 8.43 8.33 3hayA1 GLY 137 HA2 -0.00 0.02 0.37 -0.51 4.01 3.88 3hayA1 GLY 137 HA3 -0.01 0.11 0.65 -0.51 4.01 4.25 3hayA1 GLU 138 H -0.02 0.11 0.16 -0.55 8.60 8.31 3hayA1 GLU 138 HA -0.02 0.16 0.78 -0.75 4.29 4.46 3hayA1 GLU 138 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 3hayA1 GLU 138 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 3hayA1 GLU 138 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.18 3hayA1 GLU 138 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29 3hayA1 ILE 139 H 0.01 0.51 0.30 -0.55 8.25 8.52 3hayA1 ILE 139 HA 0.01 0.17 0.79 -0.75 4.18 4.40 3hayA1 ILE 139 HB 0.10 -0.01 -0.07 -0.04 1.89 1.87 3hayA1 ILE 139 HG12 0.09 0.01 -0.19 -0.04 1.49 1.35 3hayA1 ILE 139 HG13 0.04 0.19 -0.01 -0.04 1.21 1.39 3hayA1 ILE 139 HG23 0.12 0.02 -0.27 -0.04 0.93 0.76 3hayA1 ILE 139 HD13 0.08 -0.06 -0.25 -0.04 0.88 0.60 3hayA1 ILE 140 H 0.02 0.21 0.13 -0.55 8.25 8.06 3hayA1 ILE 140 HA 0.03 0.28 1.04 -0.75 4.18 4.77 3hayA1 ILE 140 HB -0.02 -0.03 0.09 -0.04 1.89 1.89 3hayA1 ILE 140 HG12 -0.00 0.07 -0.09 -0.04 1.49 1.42 3hayA1 ILE 140 HG13 -0.01 -0.12 -0.22 -0.04 1.21 0.82 3hayA1 ILE 140 HG23 0.00 0.03 -0.07 -0.04 0.93 0.85 3hayA1 ILE 140 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 3hayA1 GLN 141 H 0.05 0.40 0.16 -0.55 8.47 8.54 3hayA1 GLN 141 HA 0.10 0.16 0.77 -0.75 4.36 4.63 3hayA1 GLN 141 HB2 0.12 -0.02 -0.09 -0.04 2.15 2.11 3hayA1 GLN 141 HB3 0.10 -0.01 -0.11 -0.04 2.02 1.95 3hayA1 GLN 141 HG2 0.27 0.06 -0.10 -0.04 2.40 2.59 3hayA1 GLN 141 HG3 0.15 0.01 -0.53 -0.04 2.39 1.98 3hayA1 GLN 141 HE21 0.13 0.23 0.00 -0.04 6.97 7.30 3hayA1 GLN 141 HE22 0.20 0.03 -0.27 -0.04 7.69 7.60 3hayA1 ARG 142 H 0.05 0.19 0.06 -0.55 8.46 8.21 3hayA1 ARG 142 HA -0.02 0.29 0.78 -0.75 4.34 4.63 3hayA1 ARG 142 HB2 -0.00 -0.01 -0.11 -0.04 1.90 1.74 3hayA1 ARG 142 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.74 3hayA1 ARG 142 HG2 -0.04 -0.01 -0.21 -0.04 1.67 1.36 3hayA1 ARG 142 HG3 -0.04 0.11 -0.19 -0.04 1.67 1.51 3hayA1 ARG 142 HD2 -0.02 0.03 -0.15 -0.04 3.22 3.05 3hayA1 ARG 142 HD3 -0.01 -0.04 -0.23 -0.04 3.22 2.89 3hayA1 PRO 143 HA -0.93 -0.02 0.42 -0.51 4.44 3.41 3hayA1 PRO 143 HB2 -0.10 0.08 -0.03 -0.04 2.28 2.19 3hayA1 PRO 143 HB3 -0.19 -0.04 0.04 -0.04 2.02 1.79 3hayA1 PRO 143 HG2 0.04 0.15 0.09 -0.04 2.03 2.27 3hayA1 PRO 143 HG3 0.12 0.01 0.07 -0.04 2.03 2.19 3hayA1 PRO 143 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 3hayA1 PRO 143 HD3 -0.00 0.16 0.07 -0.04 3.65 3.84 3hayA1 PRO 144 HA -0.12 0.12 0.37 -0.51 4.44 4.30 3hayA1 PRO 144 HB2 -0.09 -0.13 0.07 -0.04 2.28 2.09 3hayA1 PRO 144 HB3 -0.14 0.05 0.13 -0.04 2.02 2.01 3hayA1 PRO 144 HG2 -0.11 0.18 -0.06 -0.04 2.03 2.00 3hayA1 PRO 144 HG3 -0.13 -0.04 0.06 -0.04 2.03 1.88 3hayA1 PRO 144 HD2 -1.05 0.07 0.17 -0.04 3.68 2.83 3hayA1 PRO 144 HD3 -0.56 0.10 0.19 -0.04 3.65 3.33 3hayA1 LEU 145 H -0.06 0.11 0.13 -0.55 8.37 8.00 3hayA1 LEU 145 HA -0.03 0.12 0.40 -0.75 4.35 4.08 3hayA1 LEU 145 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.59 3hayA1 LEU 145 HB3 -0.02 0.03 0.08 -0.04 1.64 1.69 3hayA1 LEU 145 HG -0.04 -0.05 0.13 -0.04 1.64 1.64 3hayA1 LEU 145 HD13 -0.03 0.00 0.03 -0.04 0.93 0.90 3hayA1 LEU 145 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 3hayA1 ARG 146 H -0.03 -0.01 -0.35 -0.55 8.46 7.52 3hayA1 ARG 146 HA 0.00 0.16 0.69 -0.75 4.34 4.44 3hayA1 ARG 146 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.87 3hayA1 ARG 146 HB3 0.00 -0.04 0.17 -0.04 1.80 1.89 3hayA1 ARG 146 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 3hayA1 ARG 146 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 3hayA1 ARG 146 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 3hayA1 ARG 146 HD3 0.01 0.08 0.01 -0.04 3.22 3.28 3hayA1 SER 147 H 0.02 0.45 0.05 -0.55 8.46 8.43 3hayA1 SER 147 HA 0.11 0.05 0.70 -0.75 4.49 4.60 3hayA1 SER 147 HB2 0.14 -0.19 0.05 -0.04 3.95 3.92 3hayA1 SER 147 HB3 0.01 0.01 -0.26 -0.04 3.93 3.66 3hayA1 ALA 148 H 0.11 0.10 0.15 -0.55 8.40 8.21 3hayA1 ALA 148 HA 0.04 0.21 0.81 -0.75 4.34 4.64 3hayA1 ALA 148 HB3 0.06 -0.01 0.07 -0.04 1.41 1.50 3hayA1 VAL 149 H 0.09 0.00 -0.01 -0.55 8.24 7.77 3hayA1 VAL 149 HA 0.04 0.20 0.88 -0.75 4.13 4.49 3hayA1 VAL 149 HB 0.06 0.01 0.13 -0.04 2.12 2.28 3hayA1 VAL 149 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.94 3hayA1 VAL 149 HG23 0.15 0.00 -0.01 -0.04 0.95 1.05 3hayA1 LYS 150 H 0.03 0.08 0.12 -0.55 8.42 8.10 3hayA1 LYS 150 HA 0.01 0.07 0.38 -0.75 4.32 4.03 3hayA1 LYS 150 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 3hayA1 LYS 150 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 3hayA1 LYS 150 HG2 0.01 0.02 -0.13 -0.04 1.46 1.32 3hayA1 LYS 150 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 3hayA1 LYS 150 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 3hayA1 LYS 150 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.55 3hayA1 LYS 150 HE2 0.01 0.04 -0.07 -0.04 2.99 2.92 3hayA1 LYS 150 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3hayA1 ARG 151 H 0.00 0.11 0.09 -0.55 8.46 8.12 3hayA1 ARG 151 HA -0.01 0.17 0.62 -0.75 4.34 4.37 3hayA1 ARG 151 HB2 -0.01 -0.07 0.21 -0.04 1.90 1.99 3hayA1 ARG 151 HB3 -0.02 0.06 0.04 -0.04 1.80 1.84 3hayA1 ARG 151 HG2 -0.01 0.07 -0.07 -0.04 1.67 1.63 3hayA1 ARG 151 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.61 3hayA1 ARG 151 HD2 -0.04 0.30 -0.21 -0.04 3.22 3.23 3hayA1 ARG 151 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.10 3hayA1 ARG 152 H 0.01 0.44 0.19 -0.55 8.46 8.55 3hayA1 ARG 152 HA 0.00 0.13 0.78 -0.75 4.34 4.51 3hayA1 ARG 152 HB2 0.01 0.00 -0.02 -0.04 1.90 1.85 3hayA1 ARG 152 HB3 0.01 -0.00 -0.21 -0.04 1.80 1.55 3hayA1 ARG 152 HG2 0.02 0.10 -0.02 -0.04 1.67 1.73 3hayA1 ARG 152 HG3 0.02 0.00 -0.20 -0.04 1.67 1.45 3hayA1 ARG 152 HD2 0.02 -0.07 -0.17 -0.04 3.22 2.96 3hayA1 ARG 152 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 3hayA1 LEU 153 H 0.01 0.12 0.10 -0.55 8.37 8.05 3hayA1 LEU 153 HA 0.01 0.25 0.69 -0.75 4.35 4.56 3hayA1 LEU 153 HB2 0.01 -0.05 0.20 -0.04 1.64 1.76 3hayA1 LEU 153 HB3 0.01 0.06 0.09 -0.04 1.64 1.75 3hayA1 LEU 153 HG 0.00 -0.05 -0.07 -0.04 1.64 1.49 3hayA1 LEU 153 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3hayA1 LEU 153 HD23 0.01 0.03 -0.21 -0.04 0.89 0.67 3hayA1 ARG 154 H 0.03 0.33 0.31 -0.55 8.46 8.58 3hayA1 ARG 154 HA 0.02 0.12 0.67 -0.75 4.34 4.40 3hayA1 ARG 154 HB2 0.04 -0.08 0.14 -0.04 1.90 1.96 3hayA1 ARG 154 HB3 0.04 0.00 0.04 -0.04 1.80 1.84 3hayA1 ARG 154 HG2 0.06 -0.05 -0.14 -0.04 1.67 1.51 3hayA1 ARG 154 HG3 0.07 -0.00 -0.07 -0.04 1.67 1.63 3hayA1 ARG 154 HD2 0.05 0.24 0.22 -0.04 3.22 3.69 3hayA1 ARG 154 HD3 0.11 -0.06 0.03 -0.04 3.22 3.26 3hayA1 THR 155 H 0.03 0.17 0.11 -0.55 8.28 8.04 3hayA1 THR 155 HA 0.03 0.30 1.01 -0.75 4.39 4.97 3hayA1 THR 155 HB 0.01 0.01 0.03 -0.04 4.32 4.33 3hayA1 THR 155 HG23 0.01 0.02 -0.14 -0.04 1.22 1.06 3hayA1 ARG 156 H 0.03 0.29 0.15 -0.55 8.46 8.38 3hayA1 ARG 156 HA 0.01 0.19 0.84 -0.75 4.34 4.63 3hayA1 ARG 156 HB2 0.06 -0.03 -0.03 -0.04 1.90 1.86 3hayA1 ARG 156 HB3 0.02 0.03 -0.05 -0.04 1.80 1.76 3hayA1 ARG 156 HG2 0.06 -0.07 -0.25 -0.04 1.67 1.36 3hayA1 ARG 156 HG3 0.08 -0.01 -0.22 -0.04 1.67 1.47 3hayA1 ARG 156 HD2 0.03 0.01 -0.26 -0.04 3.22 2.95 3hayA1 ARG 156 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 3hayA1 LYS 157 H -0.06 0.13 0.19 -0.55 8.42 8.13 3hayA1 LYS 157 HA -0.10 0.20 0.77 -0.75 4.32 4.44 3hayA1 LYS 157 HB2 -0.09 0.00 0.08 -0.04 1.87 1.83 3hayA1 LYS 157 HB3 -0.36 -0.06 0.02 -0.04 1.79 1.36 3hayA1 LYS 157 HG2 -0.09 0.01 -0.07 -0.04 1.46 1.28 3hayA1 LYS 157 HG3 -0.05 -0.00 -0.04 -0.04 1.46 1.33 3hayA1 LYS 157 HD2 -0.72 -0.08 -0.23 -0.04 1.69 0.61 3hayA1 LYS 157 HD3 -0.23 0.16 -0.20 -0.04 1.68 1.37 3hayA1 LYS 157 HE2 0.10 -0.04 -0.05 -0.04 2.99 2.96 3hayA1 LYS 157 HE3 0.14 0.04 -0.07 -0.04 2.99 3.06 3hayA1 VAL 158 H -0.14 0.55 0.23 -0.55 8.24 8.33 3hayA1 VAL 158 HA -0.20 0.03 1.03 -0.75 4.13 4.24 3hayA1 VAL 158 HB 0.00 0.01 0.16 -0.04 2.12 2.25 3hayA1 VAL 158 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 3hayA1 VAL 158 HG23 0.03 -0.02 -0.19 -0.04 0.95 0.73 3hayA1 TYR 159 H -0.10 0.33 0.30 -0.55 8.29 8.27 3hayA1 TYR 159 HA 0.09 0.09 0.60 -0.75 4.56 4.58 3hayA1 TYR 159 HB2 0.08 0.05 0.16 -0.04 3.06 3.30 3hayA1 TYR 159 HB3 0.24 0.10 0.08 -0.04 2.98 3.36 3hayA1 TYR 159 HD2 0.03 0.07 -0.17 -0.04 7.15 7.04 3hayA1 TYR 159 HE2 0.03 0.04 -0.26 -0.04 6.85 6.62 3hayA1 TYR 160 H -0.07 0.29 0.27 -0.55 8.29 8.23 3hayA1 TYR 160 HA 0.09 0.15 0.64 -0.75 4.56 4.70 3hayA1 TYR 160 HB2 0.07 -0.02 -0.01 -0.04 3.06 3.06 3hayA1 TYR 160 HB3 0.09 0.17 -0.18 -0.04 2.98 3.02 3hayA1 TYR 160 HD2 0.10 -0.02 -0.20 -0.04 7.15 6.99 3hayA1 TYR 160 HE2 0.03 -0.02 -0.23 -0.04 6.85 6.58 3hayA1 ILE 161 H 0.17 0.27 0.04 -0.55 8.25 8.19 3hayA1 ILE 161 HA 0.12 0.21 0.95 -0.75 4.18 4.70 3hayA1 ILE 161 HB 0.06 0.16 0.14 -0.04 1.89 2.21 3hayA1 ILE 161 HG12 0.07 -0.06 -0.05 -0.04 1.49 1.41 3hayA1 ILE 161 HG13 0.06 -0.08 -0.40 -0.04 1.21 0.76 3hayA1 ILE 161 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.70 3hayA1 ILE 161 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 3hayA1 GLU 162 H 0.27 0.27 0.06 -0.55 8.60 8.66 3hayA1 GLU 162 HA 0.12 0.11 0.84 -0.75 4.29 4.61 3hayA1 GLU 162 HB2 0.18 0.02 0.04 -0.04 2.09 2.28 3hayA1 GLU 162 HB3 0.17 -0.06 0.07 -0.04 1.99 2.12 3hayA1 GLU 162 HG2 0.08 0.09 -0.08 -0.04 2.34 2.39 3hayA1 GLU 162 HG3 0.07 0.00 0.03 -0.04 2.34 2.40 3hayA1 VAL 163 H 0.08 0.16 0.14 -0.55 8.24 8.07 3hayA1 VAL 163 HA 0.14 0.04 0.59 -0.75 4.13 4.14 3hayA1 VAL 163 HB 0.04 -0.02 0.13 -0.04 2.12 2.24 3hayA1 VAL 163 HG13 0.05 0.03 -0.26 -0.04 0.97 0.74 3hayA1 VAL 163 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 3hayA1 LEU 164 H 0.15 0.17 0.36 -0.55 8.37 8.51 3hayA1 LEU 164 HA 0.06 0.10 0.66 -0.75 4.35 4.41 3hayA1 LEU 164 HB2 0.07 0.03 -0.19 -0.04 1.64 1.52 3hayA1 LEU 164 HB3 0.04 -0.01 0.02 -0.04 1.64 1.66 3hayA1 LEU 164 HG 0.09 -0.12 0.02 -0.04 1.64 1.59 3hayA1 LEU 164 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 3hayA1 LEU 164 HD23 0.05 0.02 -0.05 -0.04 0.89 0.86 3hayA1 GLU 165 H 0.06 0.21 0.22 -0.55 8.60 8.55 3hayA1 GLU 165 HA 0.04 0.21 0.90 -0.75 4.29 4.68 3hayA1 GLU 165 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 3hayA1 GLU 165 HB3 0.03 0.07 -0.12 -0.04 1.99 1.92 3hayA1 GLU 165 HG2 0.03 -0.06 -0.02 -0.04 2.34 2.25 3hayA1 GLU 165 HG3 0.03 -0.04 -0.13 -0.04 2.34 2.15 3hayA1 ILE 166 H 0.02 0.24 0.23 -0.55 8.25 8.20 3hayA1 ILE 166 HA 0.03 0.27 1.08 -0.75 4.18 4.79 3hayA1 ILE 166 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 3hayA1 ILE 166 HG12 0.02 0.07 -0.15 -0.04 1.49 1.39 3hayA1 ILE 166 HG13 0.03 -0.12 -0.39 -0.04 1.21 0.68 3hayA1 ILE 166 HG23 -0.00 -0.04 -0.03 -0.04 0.93 0.81 3hayA1 ILE 166 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 3hayA1 GLU 167 H 0.01 0.63 0.17 -0.55 8.60 8.87 3hayA1 GLU 167 HA 0.01 0.18 0.68 -0.75 4.29 4.40 3hayA1 GLU 167 HB2 0.02 -0.00 0.07 -0.04 2.09 2.13 3hayA1 GLU 167 HB3 0.02 -0.02 0.27 -0.04 1.99 2.21 3hayA1 GLU 167 HG2 0.01 0.06 0.15 -0.04 2.34 2.53 3hayA1 GLU 167 HG3 0.02 0.00 -0.16 -0.04 2.34 2.16 3hayA1 GLY 168 H -0.00 0.17 -0.07 -0.55 8.43 7.98 3hayA1 GLY 168 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 3hayA1 GLY 168 HA3 -0.01 0.13 0.56 -0.51 4.01 4.18 3hayA1 ARG 169 H -0.02 0.33 0.20 -0.55 8.46 8.42 3hayA1 ARG 169 HA -0.11 0.24 0.89 -0.75 4.34 4.60 3hayA1 ARG 169 HB2 -0.05 -0.05 0.13 -0.04 1.90 1.89 3hayA1 ARG 169 HB3 -0.33 0.14 0.23 -0.04 1.80 1.80 3hayA1 ARG 169 HG2 -0.07 0.21 0.01 -0.04 1.67 1.78 3hayA1 ARG 169 HG3 -0.02 -0.12 -0.01 -0.04 1.67 1.48 3hayA1 ARG 169 HD2 0.03 -0.09 0.01 -0.04 3.22 3.13 3hayA1 ARG 169 HD3 -0.08 0.20 0.02 -0.04 3.22 3.31 3hayA1 ASP 170 H -0.02 0.06 -0.15 -0.55 8.40 7.75 3hayA1 ASP 170 HA -0.03 0.36 1.02 -0.75 4.63 5.23 3hayA1 ASP 170 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 3hayA1 ASP 170 HB3 0.03 0.02 -0.12 -0.04 2.70 2.59 3hayA1 VAL 171 H 0.03 0.50 0.26 -0.55 8.24 8.49 3hayA1 VAL 171 HA 0.06 0.16 1.08 -0.75 4.13 4.68 3hayA1 VAL 171 HB 0.10 -0.00 0.11 -0.04 2.12 2.29 3hayA1 VAL 171 HG13 0.11 0.00 -0.24 -0.04 0.97 0.81 3hayA1 VAL 171 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 3hayA1 LEU 172 H 0.09 0.84 0.39 -0.55 8.37 9.14 3hayA1 LEU 172 HA 0.00 0.24 1.00 -0.75 4.35 4.84 3hayA1 LEU 172 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 3hayA1 LEU 172 HB3 0.04 -0.25 0.21 -0.04 1.64 1.60 3hayA1 LEU 172 HG -0.03 0.03 -0.03 -0.04 1.64 1.56 3hayA1 LEU 172 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 3hayA1 LEU 172 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 3hayA1 PHE 173 H -0.27 0.51 0.29 -0.55 8.34 8.33 3hayA1 PHE 173 HA 0.02 -0.21 0.81 -0.75 4.62 4.49 3hayA1 PHE 173 HB2 0.02 0.22 -0.05 -0.04 3.15 3.30 3hayA1 PHE 173 HB3 0.00 0.01 -0.21 -0.04 3.06 2.82 3hayA1 PHE 173 HD2 -0.01 0.02 -0.43 -0.04 7.28 6.83 3hayA1 PHE 173 HE2 -0.04 -0.03 -0.17 -0.04 7.38 7.10 3hayA1 PHE 173 HZ -0.06 -0.06 -0.16 -0.04 7.32 7.00 3hayA1 ARG 174 H 0.16 0.41 0.29 -0.55 8.46 8.76 3hayA1 ARG 174 HA 0.00 0.11 0.96 -0.75 4.34 4.66 3hayA1 ARG 174 HB2 0.08 -0.06 0.09 -0.04 1.90 1.97 3hayA1 ARG 174 HB3 0.16 0.01 0.12 -0.04 1.80 2.05 3hayA1 ARG 174 HG2 0.13 0.03 -0.11 -0.04 1.67 1.69 3hayA1 ARG 174 HG3 0.06 -0.02 0.01 -0.04 1.67 1.68 3hayA1 ARG 174 HD2 0.16 0.00 -0.06 -0.04 3.22 3.29 3hayA1 ARG 174 HD3 0.13 0.02 -0.08 -0.04 3.22 3.25 3hayA1 VAL 175 H 0.02 0.61 0.40 -0.55 8.24 8.72 3hayA1 VAL 175 HA -0.08 0.25 0.98 -0.75 4.13 4.52 3hayA1 VAL 175 HB 0.31 0.06 -0.17 -0.04 2.12 2.27 3hayA1 VAL 175 HG13 0.12 -0.04 -0.02 -0.04 0.97 0.99 3hayA1 VAL 175 HG23 0.07 0.01 -0.12 -0.04 0.95 0.88 3hayA1 GLY 176 H -0.62 0.51 0.36 -0.55 8.43 8.13 3hayA1 GLY 176 HA2 -0.14 0.07 1.20 -0.51 4.01 4.63 3hayA1 GLY 176 HA3 -0.34 0.03 0.46 -0.51 4.01 3.64 3hayA1 VAL 177 H 0.02 0.42 0.25 -0.55 8.24 8.38 3hayA1 VAL 177 HA 0.01 0.03 1.09 -0.75 4.13 4.51 3hayA1 VAL 177 HB 0.02 0.08 0.21 -0.04 2.12 2.39 3hayA1 VAL 177 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 3hayA1 VAL 177 HG23 0.17 -0.01 -0.10 -0.04 0.95 0.97 3hayA1 GLU 178 H -0.11 0.54 0.33 -0.55 8.60 8.81 3hayA1 GLU 178 HA 0.21 0.06 0.69 -0.75 4.29 4.50 3hayA1 GLU 178 HB2 -0.13 0.00 0.24 -0.04 2.09 2.16 3hayA1 GLU 178 HB3 -0.01 -0.08 0.14 -0.04 1.99 1.99 3hayA1 GLU 178 HG2 0.07 0.02 0.19 -0.04 2.34 2.58 3hayA1 GLU 178 HG3 0.12 0.00 0.14 -0.04 2.34 2.56 3hayA1 ALA 179 H 0.07 0.24 0.09 -0.55 8.40 8.26 3hayA1 ALA 179 HA 0.04 -0.01 0.47 -0.75 4.34 4.09 3hayA1 ALA 179 HB3 0.03 0.14 0.00 -0.04 1.41 1.55 3hayA1 GLY 180 H -0.01 0.16 0.20 -0.55 8.43 8.23 3hayA1 GLY 180 HA2 -0.11 -0.03 0.33 -0.51 4.01 3.69 3hayA1 GLY 180 HA3 -0.01 0.15 0.62 -0.51 4.01 4.26 3hayA1 THR 181 H -0.00 0.31 -0.18 -0.55 8.28 7.86 3hayA1 THR 181 HA 0.06 0.03 0.40 -0.75 4.39 4.13 3hayA1 THR 181 HB 0.06 -0.02 -0.02 -0.04 4.32 4.30 3hayA1 THR 181 HG23 0.06 0.00 -0.18 -0.04 1.22 1.06 3hayA1 TYR 182 H 0.24 0.16 0.10 -0.55 8.29 8.24 3hayA1 TYR 182 HA -0.04 0.13 0.65 -0.75 4.56 4.54 3hayA1 TYR 182 HB2 0.00 0.04 0.13 -0.04 3.06 3.18 3hayA1 TYR 182 HB3 -0.03 -0.23 0.03 -0.04 2.98 2.71 3hayA1 TYR 182 HD2 -0.01 -0.06 0.05 -0.04 7.15 7.09 3hayA1 TYR 182 HE2 0.00 0.05 0.06 -0.04 6.85 6.92 3hayA1 ILE 183 H -0.10 0.25 0.18 -0.55 8.25 8.04 3hayA1 ILE 183 HA -0.00 0.15 0.43 -0.75 4.18 4.01 3hayA1 ILE 183 HB -0.18 -0.05 0.14 -0.04 1.89 1.75 3hayA1 ILE 183 HG12 -0.38 0.08 0.03 -0.04 1.49 1.18 3hayA1 ILE 183 HG13 -0.54 0.02 -0.01 -0.04 1.21 0.64 3hayA1 ILE 183 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.68 3hayA1 ILE 183 HD13 0.06 0.02 -0.09 -0.04 0.88 0.83 3hayA1 ARG 184 H 0.01 0.12 -0.01 -0.55 8.46 8.03 3hayA1 ARG 184 HA 0.00 0.08 0.35 -0.75 4.34 4.02 3hayA1 ARG 184 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 3hayA1 ARG 184 HB3 0.02 -0.00 0.08 -0.04 1.80 1.85 3hayA1 ARG 184 HG2 -0.04 0.04 -0.10 -0.04 1.67 1.54 3hayA1 ARG 184 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 3hayA1 ARG 184 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 3hayA1 ARG 184 HD3 0.02 -0.00 0.06 -0.04 3.22 3.26 3hayA1 SER 185 H 0.04 0.03 -0.33 -0.55 8.46 7.65 3hayA1 SER 185 HA -0.23 0.09 0.44 -0.75 4.49 4.04 3hayA1 SER 185 HB2 -0.06 -0.02 0.05 -0.04 3.95 3.87 3hayA1 SER 185 HB3 0.08 0.09 0.02 -0.04 3.93 4.08 3hayA1 LEU 186 H 0.02 0.36 -0.28 -0.55 8.37 7.91 3hayA1 LEU 186 HA 0.07 0.06 0.39 -0.75 4.35 4.12 3hayA1 LEU 186 HB2 0.06 0.05 0.06 -0.04 1.64 1.76 3hayA1 LEU 186 HB3 0.00 0.05 0.15 -0.04 1.64 1.80 3hayA1 LEU 186 HG -0.22 -0.04 -0.23 -0.04 1.64 1.11 3hayA1 LEU 186 HD13 0.10 0.01 -0.08 -0.04 0.93 0.92 3hayA1 LEU 186 HD23 0.02 0.01 -0.10 -0.04 0.89 0.77 3hayA1 ILE 187 H -0.03 0.80 0.03 -0.55 8.25 8.50 3hayA1 ILE 187 HA -0.10 0.02 0.27 -0.75 4.18 3.62 3hayA1 ILE 187 HB 0.01 0.02 0.01 -0.04 1.89 1.89 3hayA1 ILE 187 HG12 0.13 0.00 -0.09 -0.04 1.49 1.49 3hayA1 ILE 187 HG13 0.12 0.02 -0.05 -0.04 1.21 1.26 3hayA1 ILE 187 HG23 0.00 0.01 -0.45 -0.04 0.93 0.45 3hayA1 ILE 187 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.76 3hayA1 HIS 188 H 0.00 0.52 -0.30 -0.55 8.41 8.09 3hayA1 HIS 188 HA -0.02 0.19 0.54 -0.75 4.63 4.58 3hayA1 HIS 188 HB2 -0.08 -0.00 0.18 -0.04 3.26 3.32 3hayA1 HIS 188 HB3 -0.30 0.11 0.16 -0.04 3.20 3.13 3hayA1 HIS 188 HD2 -0.02 0.03 -0.09 -0.04 6.97 6.85 3hayA1 HIS 188 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 3hayA1 HIS 189 H -0.13 0.44 -0.24 -0.55 8.41 7.93 3hayA1 HIS 189 HA -0.04 0.01 0.45 -0.75 4.63 4.29 3hayA1 HIS 189 HB2 0.03 0.10 0.17 -0.04 3.26 3.52 3hayA1 HIS 189 HB3 0.14 -0.04 0.04 -0.04 3.20 3.30 3hayA1 HIS 189 HD2 0.16 -0.05 -0.05 -0.04 6.97 6.98 3hayA1 HIS 189 HE1 0.05 -0.14 0.03 -0.04 7.75 7.65 3hayA1 ILE 190 H -0.19 0.60 -0.10 -0.55 8.25 8.00 3hayA1 ILE 190 HA -0.21 0.09 0.53 -0.75 4.18 3.83 3hayA1 ILE 190 HB -0.30 0.07 -0.00 -0.04 1.89 1.61 3hayA1 ILE 190 HG12 -2.11 0.02 -0.08 -0.04 1.49 -0.71 3hayA1 ILE 190 HG13 -0.83 0.16 -0.08 -0.04 1.21 0.42 3hayA1 ILE 190 HG23 -0.25 -0.01 -0.17 -0.04 0.93 0.46 3hayA1 ILE 190 HD13 -0.50 -0.02 -0.16 -0.04 0.88 0.16 3hayA1 GLY 191 H -0.12 0.49 -0.29 -0.55 8.43 7.97 3hayA1 GLY 191 HA2 -0.07 0.06 0.27 -0.51 4.01 3.77 3hayA1 GLY 191 HA3 -0.08 0.03 0.00 -0.51 4.01 3.45 3hayA1 LEU 192 H -0.08 0.39 -0.27 -0.55 8.37 7.86 3hayA1 LEU 192 HA -0.03 0.09 0.63 -0.75 4.35 4.29 3hayA1 LEU 192 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 3hayA1 LEU 192 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 3hayA1 LEU 192 HG -0.29 0.02 0.05 -0.04 1.64 1.37 3hayA1 LEU 192 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 3hayA1 LEU 192 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 3hayA1 ALA 193 H 0.05 0.23 -0.44 -0.55 8.40 7.69 3hayA1 ALA 193 HA 0.07 0.08 0.60 -0.75 4.34 4.33 3hayA1 ALA 193 HB3 0.24 0.03 0.11 -0.04 1.41 1.76 3hayA1 LEU 194 H 0.01 0.12 -0.43 -0.55 8.37 7.52 3hayA1 LEU 194 HA 0.01 0.16 0.79 -0.75 4.35 4.56 3hayA1 LEU 194 HB2 -0.03 0.03 0.03 -0.04 1.64 1.63 3hayA1 LEU 194 HB3 -0.02 -0.09 -0.00 -0.04 1.64 1.49 3hayA1 LEU 194 HG 0.00 0.08 -0.18 -0.04 1.64 1.50 3hayA1 LEU 194 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 3hayA1 LEU 194 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.75 3hayA1 GLY 195 H -0.00 0.26 -0.19 -0.55 8.43 7.96 3hayA1 GLY 195 HA2 0.01 0.09 0.28 -0.51 4.01 3.87 3hayA1 GLY 195 HA3 0.01 0.16 0.76 -0.51 4.01 4.43 3hayA1 VAL 196 H 0.00 0.16 -0.13 -0.55 8.24 7.72 3hayA1 VAL 196 HA 0.04 0.08 0.26 -0.75 4.13 3.76 3hayA1 VAL 196 HB 0.07 -0.03 0.01 -0.04 2.12 2.13 3hayA1 VAL 196 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.92 3hayA1 VAL 196 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 3hayA1 GLY 197 H 0.01 0.38 -0.51 -0.55 8.43 7.76 3hayA1 GLY 197 HA2 -0.04 -0.02 -0.02 -0.51 4.01 3.41 3hayA1 GLY 197 HA3 0.11 0.13 0.49 -0.51 4.01 4.23 3hayA1 ALA 198 H 0.02 0.28 0.21 -0.55 8.40 8.36 3hayA1 ALA 198 HA -0.14 0.13 0.65 -0.75 4.34 4.23 3hayA1 ALA 198 HB3 -0.09 0.07 -0.03 -0.04 1.41 1.32 3hayA1 HIS 199 H -0.10 0.33 0.21 -0.55 8.41 8.30 3hayA1 HIS 199 HA 0.09 0.15 0.62 -0.75 4.63 4.75 3hayA1 HIS 199 HB2 0.08 -0.03 0.14 -0.04 3.26 3.41 3hayA1 HIS 199 HB3 0.18 0.04 -0.03 -0.04 3.20 3.35 3hayA1 HIS 199 HD2 0.04 0.13 -0.36 -0.04 6.97 6.73 3hayA1 HIS 199 HE1 0.16 0.02 -0.11 -0.04 7.75 7.78 3hayA1 MET 200 H 0.14 0.19 0.14 -0.55 8.47 8.39 3hayA1 MET 200 HA -0.07 0.21 1.09 -0.75 4.52 5.00 3hayA1 MET 200 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.07 3hayA1 MET 200 HB3 0.02 -0.04 0.12 -0.04 2.03 2.09 3hayA1 MET 200 HG2 -0.03 -0.10 -0.12 -0.04 2.63 2.34 3hayA1 MET 200 HG3 -0.03 0.14 0.06 -0.04 2.56 2.68 3hayA1 MET 200 HE3 -0.03 -0.01 -0.20 -0.04 2.10 1.83 3hayA1 SER 201 H -0.07 0.22 0.20 -0.55 8.46 8.27 3hayA1 SER 201 HA 0.09 0.18 0.78 -0.75 4.49 4.78 3hayA1 SER 201 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 3hayA1 SER 201 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 3hayA1 GLU 202 H -0.03 0.23 0.11 -0.55 8.60 8.36 3hayA1 GLU 202 HA -0.02 0.13 0.55 -0.75 4.29 4.21 3hayA1 GLU 202 HB2 -0.01 -0.09 -0.36 -0.04 2.09 1.58 3hayA1 GLU 202 HB3 -0.03 -0.03 -0.09 -0.04 1.99 1.80 3hayA1 GLU 202 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 3hayA1 GLU 202 HG3 -0.01 0.09 0.21 -0.04 2.34 2.59 3hayA1 LEU 203 H -0.03 0.38 0.18 -0.55 8.37 8.35 3hayA1 LEU 203 HA -0.08 0.17 0.86 -0.75 4.35 4.55 3hayA1 LEU 203 HB2 -0.09 0.01 -0.18 -0.04 1.64 1.34 3hayA1 LEU 203 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.43 3hayA1 LEU 203 HG -0.09 0.03 -0.11 -0.04 1.64 1.42 3hayA1 LEU 203 HD13 -0.13 0.06 -0.00 -0.04 0.93 0.81 3hayA1 LEU 203 HD23 -0.28 -0.03 -0.04 -0.04 0.89 0.51 3hayA1 ARG 204 H -0.02 0.54 0.35 -0.55 8.46 8.77 3hayA1 ARG 204 HA 0.01 0.05 0.68 -0.75 4.34 4.33 3hayA1 ARG 204 HB2 -0.01 0.04 -0.07 -0.04 1.90 1.82 3hayA1 ARG 204 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.79 3hayA1 ARG 204 HG2 0.02 0.32 -0.09 -0.04 1.67 1.88 3hayA1 ARG 204 HG3 0.01 -0.10 -0.25 -0.04 1.67 1.29 3hayA1 ARG 204 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.12 3hayA1 ARG 204 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 3hayA1 ARG 205 H 0.07 0.87 0.46 -0.55 8.46 9.31 3hayA1 ARG 205 HA 0.20 0.05 1.00 -0.75 4.34 4.84 3hayA1 ARG 205 HB2 0.21 -0.02 0.17 -0.04 1.90 2.22 3hayA1 ARG 205 HB3 0.04 -0.04 0.18 -0.04 1.80 1.94 3hayA1 ARG 205 HG2 -0.12 -0.13 0.15 -0.04 1.67 1.53 3hayA1 ARG 205 HG3 -0.32 -0.03 0.16 -0.04 1.67 1.44 3hayA1 ARG 205 HD2 -0.02 0.43 0.02 -0.04 3.22 3.62 3hayA1 ARG 205 HD3 -0.08 -0.01 -0.14 -0.04 3.22 2.94 3hayA1 THR 206 H -0.10 0.72 0.58 -0.55 8.28 8.93 3hayA1 THR 206 HA -0.00 0.13 0.98 -0.75 4.39 4.74 3hayA1 THR 206 HB 0.00 -0.02 -0.02 -0.04 4.32 4.24 3hayA1 THR 206 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 3hayA1 ARG 207 H -0.14 0.45 0.46 -0.55 8.46 8.68 3hayA1 ARG 207 HA -0.01 0.43 0.93 -0.75 4.34 4.94 3hayA1 ARG 207 HB2 -0.02 -0.06 -0.24 -0.04 1.90 1.54 3hayA1 ARG 207 HB3 -0.06 -0.08 -0.05 -0.04 1.80 1.56 3hayA1 ARG 207 HG2 -0.03 0.06 -0.18 -0.04 1.67 1.48 3hayA1 ARG 207 HG3 -0.00 0.04 -0.13 -0.04 1.67 1.53 3hayA1 ARG 207 HD2 0.01 -0.04 -0.12 -0.04 3.22 3.03 3hayA1 ARG 207 HD3 -0.00 -0.05 -0.16 -0.04 3.22 2.97 3hayA1 SER 208 H 0.04 0.62 0.10 -0.55 8.46 8.67 3hayA1 SER 208 HA -0.07 0.14 0.77 -0.75 4.49 4.58 3hayA1 SER 208 HB2 -0.07 0.02 -0.05 -0.04 3.95 3.81 3hayA1 SER 208 HB3 -0.00 -0.07 0.07 -0.04 3.93 3.89 3hayA1 GLY 209 H -0.08 0.81 0.19 -0.55 8.43 8.80 3hayA1 GLY 209 HA2 -0.23 -0.06 0.35 -0.51 4.01 3.56 3hayA1 GLY 209 HA3 -0.27 0.11 0.56 -0.51 4.01 3.90 3hayA1 PRO 210 HA -0.11 0.15 0.60 -0.51 4.44 4.57 3hayA1 PRO 210 HB2 -0.28 0.06 0.19 -0.04 2.28 2.20 3hayA1 PRO 210 HB3 -0.08 0.00 0.05 -0.04 2.02 1.96 3hayA1 PRO 210 HG2 -0.41 0.13 0.03 -0.04 2.03 1.75 3hayA1 PRO 210 HG3 0.08 -0.16 -0.01 -0.04 2.03 1.90 3hayA1 PRO 210 HD2 0.01 0.22 0.20 -0.04 3.68 4.07 3hayA1 PRO 210 HD3 -0.44 0.06 0.18 -0.04 3.65 3.41 3hayA1 PHE 211 H 0.08 0.34 -0.58 -0.55 8.34 7.62 3hayA1 PHE 211 HA -0.02 0.15 0.88 -0.75 4.62 4.87 3hayA1 PHE 211 HB2 -0.05 0.12 0.13 -0.04 3.15 3.31 3hayA1 PHE 211 HB3 -0.03 -0.04 -0.11 -0.04 3.06 2.84 3hayA1 PHE 211 HD2 -0.04 0.16 -0.00 -0.04 7.28 7.35 3hayA1 PHE 211 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.18 3hayA1 PHE 211 HZ -0.02 -0.06 -0.21 -0.04 7.32 6.99 3hayA1 LYS 212 H 0.05 0.23 0.10 -0.55 8.42 8.24 3hayA1 LYS 212 HA 0.04 0.36 0.81 -0.75 4.32 4.77 3hayA1 LYS 212 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 3hayA1 LYS 212 HB3 0.01 0.03 -0.11 -0.04 1.79 1.67 3hayA1 LYS 212 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 3hayA1 LYS 212 HG3 0.01 -0.00 -0.25 -0.04 1.46 1.17 3hayA1 LYS 212 HD2 -0.00 0.00 -0.10 -0.04 1.69 1.55 3hayA1 LYS 212 HD3 -0.01 0.02 -0.16 -0.04 1.68 1.48 3hayA1 LYS 212 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 3hayA1 LYS 212 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 3hayA1 GLU 213 H 0.02 0.26 0.15 -0.55 8.60 8.49 3hayA1 GLU 213 HA 0.04 0.03 0.42 -0.75 4.29 4.03 3hayA1 GLU 213 HB2 0.02 -0.02 0.23 -0.04 2.09 2.29 3hayA1 GLU 213 HB3 0.03 0.02 0.09 -0.04 1.99 2.08 3hayA1 GLU 213 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 3hayA1 GLU 213 HG3 0.02 0.09 0.17 -0.04 2.34 2.57 3hayA1 ASP 214 H 0.05 0.21 0.32 -0.55 8.40 8.43 3hayA1 ASP 214 HA 0.03 0.23 0.83 -0.75 4.63 4.97 3hayA1 ASP 214 HB2 0.02 -0.25 0.25 -0.04 2.71 2.69 3hayA1 ASP 214 HB3 0.02 0.08 -0.00 -0.04 2.70 2.76 3hayA1 GLU 215 H 0.03 0.15 0.17 -0.55 8.60 8.40 3hayA1 GLU 215 HA 0.05 0.19 0.65 -0.75 4.29 4.42 3hayA1 GLU 215 HB2 0.02 -0.05 0.15 -0.04 2.09 2.17 3hayA1 GLU 215 HB3 0.03 0.07 0.05 -0.04 1.99 2.09 3hayA1 GLU 215 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 3hayA1 GLU 215 HG3 0.04 0.03 0.07 -0.04 2.34 2.45 3hayA1 THR 216 H 0.04 -0.07 -0.09 -0.55 8.28 7.61 3hayA1 THR 216 HA 0.05 0.30 0.68 -0.75 4.39 4.66 3hayA1 THR 216 HB 0.06 0.10 0.08 -0.04 4.32 4.52 3hayA1 THR 216 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 3hayA1 LEU 217 H 0.06 -0.08 -0.37 -0.55 8.37 7.43 3hayA1 LEU 217 HA 0.07 0.24 0.44 -0.75 4.35 4.35 3hayA1 LEU 217 HB2 0.06 -0.15 0.06 -0.04 1.64 1.58 3hayA1 LEU 217 HB3 0.06 0.19 0.04 -0.04 1.64 1.89 3hayA1 LEU 217 HG 0.05 -0.04 -0.30 -0.04 1.64 1.31 3hayA1 LEU 217 HD13 0.04 0.01 -0.41 -0.04 0.93 0.53 3hayA1 LEU 217 HD23 0.04 -0.04 -0.10 -0.04 0.89 0.75 3hayA1 ILE 218 H 0.06 0.26 0.29 -0.55 8.25 8.31 3hayA1 ILE 218 HA 0.11 0.05 0.87 -0.75 4.18 4.46 3hayA1 ILE 218 HB 0.14 0.22 -0.28 -0.04 1.89 1.93 3hayA1 ILE 218 HG12 0.16 0.11 -0.07 -0.04 1.49 1.65 3hayA1 ILE 218 HG13 0.21 -0.12 0.08 -0.04 1.21 1.34 3hayA1 ILE 218 HG23 0.09 0.07 -0.02 -0.04 0.93 1.03 3hayA1 ILE 218 HD13 0.37 -0.00 -0.18 -0.04 0.88 1.03 3hayA1 THR 219 H 0.10 0.10 0.17 -0.55 8.28 8.10 3hayA1 THR 219 HA 0.08 0.42 0.76 -0.75 4.39 4.88 3hayA1 THR 219 HB 0.13 0.00 0.22 -0.04 4.32 4.64 3hayA1 THR 219 HG23 0.07 0.05 0.07 -0.04 1.22 1.37 3hayA1 LEU 220 H 0.09 0.26 0.23 -0.55 8.37 8.41 3hayA1 LEU 220 HA 0.07 0.15 0.48 -0.75 4.35 4.29 3hayA1 LEU 220 HB2 0.04 -0.02 0.16 -0.04 1.64 1.79 3hayA1 LEU 220 HB3 0.05 0.01 0.02 -0.04 1.64 1.68 3hayA1 LEU 220 HG 0.07 0.07 0.07 -0.04 1.64 1.80 3hayA1 LEU 220 HD13 0.19 0.01 0.04 -0.04 0.93 1.13 3hayA1 LEU 220 HD23 0.09 0.01 -0.00 -0.04 0.89 0.94 3hayA1 HIS 221 H 0.15 0.08 -0.07 -0.55 8.41 8.02 3hayA1 HIS 221 HA 0.01 0.11 0.43 -0.75 4.63 4.43 3hayA1 HIS 221 HB2 0.01 -0.07 0.13 -0.04 3.26 3.29 3hayA1 HIS 221 HB3 -0.01 0.06 -0.02 -0.04 3.20 3.19 3hayA1 HIS 221 HD2 0.03 -0.01 0.07 -0.04 6.97 7.01 3hayA1 HIS 221 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 3hayA1 ASP 222 H 0.10 0.07 -0.15 -0.55 8.40 7.88 3hayA1 ASP 222 HA -0.24 0.02 0.32 -0.75 4.63 3.97 3hayA1 ASP 222 HB2 0.10 0.08 0.07 -0.04 2.71 2.91 3hayA1 ASP 222 HB3 -0.15 0.07 0.04 -0.04 2.70 2.61 3hayA1 LEU 223 H 0.09 0.39 -0.39 -0.55 8.37 7.91 3hayA1 LEU 223 HA 0.25 0.06 0.33 -0.75 4.35 4.24 3hayA1 LEU 223 HB2 0.11 0.10 0.02 -0.04 1.64 1.83 3hayA1 LEU 223 HB3 0.09 0.06 0.18 -0.04 1.64 1.93 3hayA1 LEU 223 HG 0.11 -0.02 -0.33 -0.04 1.64 1.36 3hayA1 LEU 223 HD13 0.13 0.01 -0.08 -0.04 0.93 0.94 3hayA1 LEU 223 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 3hayA1 VAL 224 H 0.06 0.53 -0.05 -0.55 8.24 8.24 3hayA1 VAL 224 HA 0.13 0.05 0.35 -0.75 4.13 3.91 3hayA1 VAL 224 HB 0.20 -0.03 0.05 -0.04 2.12 2.30 3hayA1 VAL 224 HG13 0.04 0.03 0.03 -0.04 0.97 1.03 3hayA1 VAL 224 HG23 0.02 0.05 0.05 -0.04 0.95 1.03 3hayA1 ASP 225 H -0.04 0.49 -0.21 -0.55 8.40 8.09 3hayA1 ASP 225 HA -0.28 0.00 0.41 -0.75 4.63 4.01 3hayA1 ASP 225 HB2 -0.30 0.08 0.17 -0.04 2.71 2.61 3hayA1 ASP 225 HB3 -0.26 -0.05 -0.01 -0.04 2.70 2.34 3hayA1 TYR 226 H -0.07 0.77 -0.03 -0.55 8.29 8.42 3hayA1 TYR 226 HA 0.44 -0.05 0.35 -0.75 4.56 4.55 3hayA1 TYR 226 HB2 0.37 0.20 0.07 -0.04 3.06 3.65 3hayA1 TYR 226 HB3 0.44 -0.13 -0.14 -0.04 2.98 3.11 3hayA1 TYR 226 HD2 0.30 -0.01 -0.09 -0.04 7.15 7.30 3hayA1 TYR 226 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.83 3hayA1 TYR 227 H 0.28 0.44 -0.32 -0.55 8.29 8.14 3hayA1 TYR 227 HA -0.66 0.02 0.46 -0.75 4.56 3.64 3hayA1 TYR 227 HB2 0.01 0.04 0.08 -0.04 3.06 3.14 3hayA1 TYR 227 HB3 -0.13 0.11 0.17 -0.04 2.98 3.09 3hayA1 TYR 227 HD2 -0.78 -0.01 -0.01 -0.04 7.15 6.31 3hayA1 TYR 227 HE2 -0.34 0.04 0.02 -0.04 6.85 6.53 3hayA1 TYR 228 H -0.04 0.58 -0.06 -0.55 8.29 8.22 3hayA1 TYR 228 HA -0.41 0.05 0.65 -0.75 4.56 4.10 3hayA1 TYR 228 HB2 -0.27 0.16 0.17 -0.04 3.06 3.08 3hayA1 TYR 228 HB3 -0.19 -0.08 0.10 -0.04 2.98 2.78 3hayA1 TYR 228 HD2 -0.09 0.04 0.04 -0.04 7.15 7.10 3hayA1 TYR 228 HE2 0.04 -0.02 0.01 -0.04 6.85 6.84 3hayA1 PHE 229 H -0.03 0.40 -0.28 -0.55 8.34 7.88 3hayA1 PHE 229 HA 0.06 0.03 0.62 -0.75 4.62 4.58 3hayA1 PHE 229 HB2 0.21 0.17 0.16 -0.04 3.15 3.65 3hayA1 PHE 229 HB3 0.12 -0.08 0.07 -0.04 3.06 3.13 3hayA1 PHE 229 HD2 0.15 -0.05 -0.06 -0.04 7.28 7.28 3hayA1 PHE 229 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.20 3hayA1 PHE 229 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.19 3hayA1 TRP 230 H 0.23 0.41 -0.21 -0.55 7.97 7.86 3hayA1 TRP 230 HA 0.04 -0.18 0.84 -0.75 4.62 4.57 3hayA1 TRP 230 HB2 0.08 0.08 0.08 -0.04 3.23 3.43 3hayA1 TRP 230 HB3 -0.25 0.17 0.16 -0.04 3.23 3.27 3hayA1 TRP 230 HD1 0.06 -0.12 -0.28 -0.04 7.22 6.84 3hayA1 TRP 230 HE1 0.05 -0.06 -0.08 -0.04 10.20 10.07 3hayA1 TRP 230 HE3 -0.63 0.16 0.01 -0.04 7.59 7.09 3hayA1 TRP 230 HZ2 0.05 -0.09 -0.09 -0.04 7.44 7.27 3hayA1 TRP 230 HZ3 -0.04 0.06 -0.03 -0.04 7.13 7.08 3hayA1 TRP 230 HH2 0.06 -0.00 -0.06 -0.04 7.19 7.15 3hayA1 LYS 231 H -0.24 0.26 -0.04 -0.55 8.42 7.84 3hayA1 LYS 231 HA -0.93 0.09 0.46 -0.75 4.32 3.19 3hayA1 LYS 231 HB2 -0.92 0.23 0.19 -0.04 1.87 1.33 3hayA1 LYS 231 HB3 -0.36 -0.06 0.14 -0.04 1.79 1.47 3hayA1 LYS 231 HG2 -0.39 -0.00 -0.01 -0.04 1.46 1.03 3hayA1 LYS 231 HG3 -0.37 -0.01 0.01 -0.04 1.46 1.04 3hayA1 LYS 231 HD2 -0.96 -0.03 -0.00 -0.04 1.69 0.65 3hayA1 LYS 231 HD3 -0.47 0.05 0.00 -0.04 1.68 1.22 3hayA1 LYS 231 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 3hayA1 LYS 231 HE3 -0.09 0.00 -0.00 -0.04 2.99 2.86 3hayA1 GLU 232 H -0.08 0.58 0.09 -0.55 8.60 8.64 3hayA1 GLU 232 HA -0.09 0.12 0.66 -0.75 4.29 4.22 3hayA1 GLU 232 HB2 0.03 0.12 0.20 -0.04 2.09 2.40 3hayA1 GLU 232 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 3hayA1 GLU 232 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.29 3hayA1 GLU 232 HG3 0.07 -0.04 0.05 -0.04 2.34 2.38 3hayA1 ASP 233 H 0.04 0.11 -0.08 -0.55 8.40 7.92 3hayA1 ASP 233 HA 0.01 0.11 0.55 -0.75 4.63 4.55 3hayA1 ASP 233 HB2 0.14 0.24 0.21 -0.04 2.71 3.26 3hayA1 ASP 233 HB3 0.05 -0.05 0.03 -0.04 2.70 2.69 3hayA1 GLY 234 H 0.02 0.14 -0.09 -0.55 8.43 7.95 3hayA1 GLY 234 HA2 -0.12 0.27 0.33 -0.51 4.01 3.98 3hayA1 GLY 234 HA3 -0.05 0.08 0.33 -0.51 4.01 3.86 3hayA1 ILE 235 H 0.24 0.28 0.16 -0.55 8.25 8.39 3hayA1 ILE 235 HA 0.18 0.18 0.82 -0.75 4.18 4.60 3hayA1 ILE 235 HB 0.22 -0.03 0.05 -0.04 1.89 2.09 3hayA1 ILE 235 HG12 0.10 0.03 -0.42 -0.04 1.49 1.16 3hayA1 ILE 235 HG13 0.09 -0.03 -0.06 -0.04 1.21 1.17 3hayA1 ILE 235 HG23 0.14 -0.05 0.00 -0.04 0.93 0.98 3hayA1 ILE 235 HD13 0.07 0.07 0.01 -0.04 0.88 0.99 3hayA1 GLU 236 H 0.18 0.19 0.13 -0.55 8.60 8.55 3hayA1 GLU 236 HA 0.18 0.15 0.35 -0.75 4.29 4.23 3hayA1 GLU 236 HB2 0.09 0.02 0.10 -0.04 2.09 2.26 3hayA1 GLU 236 HB3 0.01 0.05 0.03 -0.04 1.99 2.05 3hayA1 GLU 236 HG2 0.24 0.04 -0.05 -0.04 2.34 2.53 3hayA1 GLU 236 HG3 0.30 0.03 -0.04 -0.04 2.34 2.60 3hayA1 GLU 237 H 0.08 0.07 -0.03 -0.55 8.60 8.17 3hayA1 GLU 237 HA -0.06 0.12 0.28 -0.75 4.29 3.88 3hayA1 GLU 237 HB2 -0.20 0.07 0.02 -0.04 2.09 1.94 3hayA1 GLU 237 HB3 -0.06 0.02 0.11 -0.04 1.99 2.01 3hayA1 GLU 237 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 3hayA1 GLU 237 HG3 -0.11 -0.06 -0.02 -0.04 2.34 2.11 3hayA1 TYR 238 H 0.21 0.10 -0.24 -0.55 8.29 7.81 3hayA1 TYR 238 HA -0.15 0.12 0.43 -0.75 4.56 4.22 3hayA1 TYR 238 HB2 0.12 0.02 0.08 -0.04 3.06 3.23 3hayA1 TYR 238 HB3 -0.26 0.04 -0.04 -0.04 2.98 2.69 3hayA1 TYR 238 HD2 -0.20 0.01 -0.01 -0.04 7.15 6.91 3hayA1 TYR 238 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 3hayA1 PHE 239 H 0.34 0.15 -0.07 -0.55 8.34 8.21 3hayA1 PHE 239 HA 0.13 0.06 0.37 -0.75 4.62 4.42 3hayA1 PHE 239 HB2 0.19 0.06 0.05 -0.04 3.15 3.42 3hayA1 PHE 239 HB3 -0.13 0.05 0.04 -0.04 3.06 2.98 3hayA1 PHE 239 HD2 -0.19 -0.03 -0.12 -0.04 7.28 6.90 3hayA1 PHE 239 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.26 3hayA1 PHE 239 HZ 0.07 0.02 -0.04 -0.04 7.32 7.33 3hayA1 ARG 240 H 0.01 0.24 -0.44 -0.55 8.46 7.71 3hayA1 ARG 240 HA -0.18 0.04 0.40 -0.75 4.34 3.85 3hayA1 ARG 240 HB2 -0.11 0.04 0.06 -0.04 1.90 1.85 3hayA1 ARG 240 HB3 -0.12 0.12 0.12 -0.04 1.80 1.88 3hayA1 ARG 240 HG2 -0.23 0.03 -0.14 -0.04 1.67 1.29 3hayA1 ARG 240 HG3 -0.42 -0.00 0.02 -0.04 1.67 1.22 3hayA1 ARG 240 HD2 -0.12 -0.06 0.00 -0.04 3.22 3.00 3hayA1 ARG 240 HD3 -0.17 0.04 0.01 -0.04 3.22 3.07 3hayA1 LYS 241 H -0.09 0.25 -0.08 -0.55 8.42 7.94 3hayA1 LYS 241 HA -0.03 0.15 0.50 -0.75 4.32 4.19 3hayA1 LYS 241 HB2 -0.04 -0.05 0.13 -0.04 1.87 1.87 3hayA1 LYS 241 HB3 -0.08 -0.06 0.11 -0.04 1.79 1.72 3hayA1 LYS 241 HG2 -0.13 0.02 0.11 -0.04 1.46 1.41 3hayA1 LYS 241 HG3 -0.06 0.10 -0.21 -0.04 1.46 1.24 3hayA1 LYS 241 HD2 -0.02 0.05 -0.02 -0.04 1.69 1.66 3hayA1 LYS 241 HD3 -0.08 -0.07 0.01 -0.04 1.68 1.50 3hayA1 LYS 241 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.92 3hayA1 LYS 241 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 3hayA1 ALA 242 H -0.08 0.10 -0.66 -0.55 8.40 7.22 3hayA1 ALA 242 HA 0.06 0.05 0.51 -0.75 4.34 4.20 3hayA1 ALA 242 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3hayA1 ILE 243 H -0.15 0.31 -0.09 -0.55 8.25 7.78 3hayA1 ILE 243 HA -0.07 0.06 0.78 -0.75 4.18 4.21 3hayA1 ILE 243 HB -0.28 0.06 -0.12 -0.04 1.89 1.52 3hayA1 ILE 243 HG12 -0.27 -0.05 -0.17 -0.04 1.49 0.96 3hayA1 ILE 243 HG13 -0.49 -0.02 -0.07 -0.04 1.21 0.59 3hayA1 ILE 243 HG23 -0.19 -0.02 -0.20 -0.04 0.93 0.47 3hayA1 ILE 243 HD13 -0.63 -0.01 -0.11 -0.04 0.88 0.08 3hayA1 GLN 244 H -0.04 0.61 0.30 -0.55 8.47 8.79 3hayA1 GLN 244 HA 0.12 0.25 0.99 -0.75 4.36 4.97 3hayA1 GLN 244 HB2 0.09 -0.04 0.09 -0.04 2.15 2.26 3hayA1 GLN 244 HB3 0.07 -0.03 0.10 -0.04 2.02 2.11 3hayA1 GLN 244 HG2 0.08 0.01 -0.10 -0.04 2.40 2.34 3hayA1 GLN 244 HG3 0.10 -0.11 -0.03 -0.04 2.39 2.32 3hayA1 GLN 244 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 3hayA1 GLN 244 HE22 0.04 0.04 -0.51 -0.04 7.69 7.21 3hayA1 PRO 245 HA 0.06 0.30 0.74 -0.51 4.44 5.03 3hayA1 PRO 245 HB2 0.09 -0.15 0.08 -0.04 2.28 2.26 3hayA1 PRO 245 HB3 0.17 0.11 0.21 -0.04 2.02 2.47 3hayA1 PRO 245 HG2 0.07 -0.06 0.15 -0.04 2.03 2.14 3hayA1 PRO 245 HG3 0.09 0.06 0.12 -0.04 2.03 2.27 3hayA1 PRO 245 HD2 0.11 0.10 0.30 -0.04 3.68 4.15 3hayA1 PRO 245 HD3 0.32 0.25 0.18 -0.04 3.65 4.36 3hayA1 MET 246 H 0.05 0.39 0.11 -0.55 8.47 8.47 3hayA1 MET 246 HA 0.01 0.07 0.19 -0.75 4.52 4.04 3hayA1 MET 246 HB2 -0.09 -0.00 0.03 -0.04 2.15 2.04 3hayA1 MET 246 HB3 -0.01 0.06 -0.09 -0.04 2.03 1.95 3hayA1 MET 246 HG2 0.06 0.06 0.03 -0.04 2.63 2.74 3hayA1 MET 246 HG3 -0.06 -0.04 -0.19 -0.04 2.56 2.23 3hayA1 MET 246 HE3 -0.03 0.02 -0.08 -0.04 2.10 1.97 3hayA1 GLU 247 H 0.02 0.09 -0.70 -0.55 8.60 7.47 3hayA1 GLU 247 HA -0.04 0.08 0.40 -0.75 4.29 3.97 3hayA1 GLU 247 HB2 0.03 0.06 -0.03 -0.04 2.09 2.11 3hayA1 GLU 247 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 3hayA1 GLU 247 HG2 0.02 0.18 -0.18 -0.04 2.34 2.32 3hayA1 GLU 247 HG3 -0.03 -0.05 -0.09 -0.04 2.34 2.14 3hayA1 LYS 248 H 0.01 0.64 -0.18 -0.55 8.42 8.33 3hayA1 LYS 248 HA -0.08 0.06 0.53 -0.75 4.32 4.08 3hayA1 LYS 248 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 3hayA1 LYS 248 HB3 0.01 0.06 0.01 -0.04 1.79 1.84 3hayA1 LYS 248 HG2 -0.11 0.01 -0.08 -0.04 1.46 1.24 3hayA1 LYS 248 HG3 -0.60 -0.02 -0.24 -0.04 1.46 0.57 3hayA1 LYS 248 HD2 -0.17 -0.04 0.10 -0.04 1.69 1.54 3hayA1 LYS 248 HD3 -0.08 -0.00 0.04 -0.04 1.68 1.59 3hayA1 LYS 248 HE2 -0.14 -0.06 0.02 -0.04 2.99 2.78 3hayA1 LYS 248 HE3 -0.48 0.19 0.04 -0.04 2.99 2.69 3hayA1 ALA 249 H 0.03 0.26 -0.34 -0.55 8.40 7.81 3hayA1 ALA 249 HA 0.03 0.10 0.41 -0.75 4.34 4.13 3hayA1 ALA 249 HB3 0.21 0.03 0.02 -0.04 1.41 1.63 3hayA1 VAL 250 H -0.02 0.16 -0.95 -0.55 8.24 6.88 3hayA1 VAL 250 HA -0.06 0.16 0.78 -0.75 4.13 4.26 3hayA1 VAL 250 HB -0.06 0.24 -0.05 -0.04 2.12 2.20 3hayA1 VAL 250 HG13 -0.12 -0.02 -0.16 -0.04 0.97 0.63 3hayA1 VAL 250 HG23 -0.09 -0.01 -0.26 -0.04 0.95 0.56 3hayA1 GLU 251 H -0.01 0.18 0.04 -0.55 8.60 8.26 3hayA1 GLU 251 HA 0.03 0.03 0.34 -0.75 4.29 3.93 3hayA1 GLU 251 HB2 -0.03 0.06 0.19 -0.04 2.09 2.27 3hayA1 GLU 251 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 3hayA1 GLU 251 HG2 0.03 -0.03 0.08 -0.04 2.34 2.37 3hayA1 GLU 251 HG3 -0.03 0.04 0.14 -0.04 2.34 2.46 3hayA1 HIS 252 H 0.23 0.03 -0.35 -0.55 8.41 7.77 3hayA1 HIS 252 HA -0.02 0.24 0.46 -0.75 4.63 4.55 3hayA1 HIS 252 HB2 -0.03 -0.06 0.13 -0.04 3.26 3.27 3hayA1 HIS 252 HB3 -0.04 -0.06 -0.04 -0.04 3.20 3.03 3hayA1 HIS 252 HD2 0.00 -0.08 -0.04 -0.04 6.97 6.81 3hayA1 HIS 252 HE1 0.02 0.07 -0.19 -0.04 7.75 7.61 3hayA1 LEU 253 H -0.20 0.59 -0.41 -0.55 8.37 7.80 3hayA1 LEU 253 HA -0.20 0.17 0.92 -0.75 4.35 4.48 3hayA1 LEU 253 HB2 -0.23 0.09 0.09 -0.04 1.64 1.55 3hayA1 LEU 253 HB3 -0.15 0.01 0.01 -0.04 1.64 1.48 3hayA1 LEU 253 HG -0.77 -0.04 -0.15 -0.04 1.64 0.64 3hayA1 LEU 253 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.71 3hayA1 LEU 253 HD23 -0.14 0.05 0.07 -0.04 0.89 0.83 3hayA1 PRO 254 HA 0.25 0.01 0.58 -0.51 4.44 4.78 3hayA1 PRO 254 HB2 0.03 -0.04 -0.08 -0.04 2.28 2.15 3hayA1 PRO 254 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 3hayA1 PRO 254 HG2 -0.03 0.12 0.19 -0.04 2.03 2.28 3hayA1 PRO 254 HG3 -0.01 -0.02 0.03 -0.04 2.03 1.99 3hayA1 PRO 254 HD2 -0.08 0.14 0.32 -0.04 3.68 4.02 3hayA1 PRO 254 HD3 -0.05 0.18 0.16 -0.04 3.65 3.90 3hayA1 LYS 255 H 0.16 0.08 0.24 -0.55 8.42 8.34 3hayA1 LYS 255 HA -0.28 0.28 0.91 -0.75 4.32 4.47 3hayA1 LYS 255 HB2 -1.17 -0.09 -0.01 -0.04 1.87 0.56 3hayA1 LYS 255 HB3 -1.01 -0.02 -0.08 -0.04 1.79 0.63 3hayA1 LYS 255 HG2 -0.27 0.00 -0.20 -0.04 1.46 0.95 3hayA1 LYS 255 HG3 -0.09 0.24 -0.06 -0.04 1.46 1.51 3hayA1 LYS 255 HD2 -0.25 -0.07 -0.07 -0.04 1.69 1.26 3hayA1 LYS 255 HD3 -0.37 -0.07 -0.13 -0.04 1.68 1.06 3hayA1 LYS 255 HE2 -0.06 -0.02 -0.31 -0.04 2.99 2.56 3hayA1 LYS 255 HE3 0.08 0.21 -0.03 -0.04 2.99 3.22 3hayA1 VAL 256 H -0.36 0.73 0.34 -0.55 8.24 8.40 3hayA1 VAL 256 HA -0.05 0.09 0.99 -0.75 4.13 4.41 3hayA1 VAL 256 HB -0.01 0.05 -0.00 -0.04 2.12 2.11 3hayA1 VAL 256 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 3hayA1 VAL 256 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.82 3hayA1 TRP 257 H 0.39 0.38 0.07 -0.55 7.97 8.27 3hayA1 TRP 257 HA -0.03 0.27 0.75 -0.75 4.62 4.85 3hayA1 TRP 257 HB2 -0.04 -0.09 0.12 -0.04 3.23 3.19 3hayA1 TRP 257 HB3 -0.03 0.00 -0.11 -0.04 3.23 3.06 3hayA1 TRP 257 HD1 -0.02 0.11 -0.15 -0.04 7.22 7.12 3hayA1 TRP 257 HE1 -0.04 -0.01 -0.09 -0.04 10.20 10.02 3hayA1 TRP 257 HE3 -0.10 -0.03 -0.33 -0.04 7.59 7.09 3hayA1 TRP 257 HZ2 -0.10 0.04 -0.10 -0.04 7.44 7.24 3hayA1 TRP 257 HZ3 -0.41 -0.03 -0.19 -0.04 7.13 6.46 3hayA1 TRP 257 HH2 -0.44 0.03 -0.09 -0.04 7.19 6.65 3hayA1 ILE 258 H 0.05 0.75 0.37 -0.55 8.25 8.87 3hayA1 ILE 258 HA 0.07 0.08 1.02 -0.75 4.18 4.60 3hayA1 ILE 258 HB 0.01 0.02 0.03 -0.04 1.89 1.91 3hayA1 ILE 258 HG12 -0.04 0.14 -0.03 -0.04 1.49 1.52 3hayA1 ILE 258 HG13 -0.03 -0.06 -0.13 -0.04 1.21 0.95 3hayA1 ILE 258 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.69 3hayA1 ILE 258 HD13 -0.03 -0.04 -0.33 -0.04 0.88 0.44 3hayA1 LYS 259 H 0.04 0.41 0.19 -0.55 8.42 8.51 3hayA1 LYS 259 HA 0.06 0.12 0.34 -0.75 4.32 4.08 3hayA1 LYS 259 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 3hayA1 LYS 259 HB3 0.06 -0.07 0.13 -0.04 1.79 1.87 3hayA1 LYS 259 HG2 0.05 0.01 -0.05 -0.04 1.46 1.42 3hayA1 LYS 259 HG3 0.05 0.03 -0.08 -0.04 1.46 1.42 3hayA1 LYS 259 HD2 0.04 0.04 -0.09 -0.04 1.69 1.64 3hayA1 LYS 259 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 3hayA1 LYS 259 HE2 0.03 -0.12 -0.07 -0.04 2.99 2.80 3hayA1 LYS 259 HE3 0.04 0.16 -0.51 -0.04 2.99 2.64 3hayA1 ASP 260 H 0.09 0.25 0.17 -0.55 8.40 8.36 3hayA1 ASP 260 HA 0.00 0.10 0.44 -0.75 4.63 4.41 3hayA1 ASP 260 HB2 0.26 0.03 0.14 -0.04 2.71 3.10 3hayA1 ASP 260 HB3 0.51 0.06 0.09 -0.04 2.70 3.33 3hayA1 SER 261 H 0.07 0.08 -0.20 -0.55 8.46 7.86 3hayA1 SER 261 HA 0.03 0.16 0.54 -0.75 4.49 4.46 3hayA1 SER 261 HB2 0.04 0.10 0.01 -0.04 3.95 4.06 3hayA1 SER 261 HB3 0.05 0.04 0.06 -0.04 3.93 4.04 3hayA1 ALA 262 H 0.03 0.22 -0.38 -0.55 8.40 7.72 3hayA1 ALA 262 HA 0.06 0.08 0.49 -0.75 4.34 4.21 3hayA1 ALA 262 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 3hayA1 VAL 263 H -0.02 0.21 -0.53 -0.55 8.24 7.35 3hayA1 VAL 263 HA -0.04 0.10 0.39 -0.75 4.13 3.83 3hayA1 VAL 263 HB -0.21 0.07 0.10 -0.04 2.12 2.04 3hayA1 VAL 263 HG13 -0.20 -0.00 -0.15 -0.04 0.97 0.58 3hayA1 VAL 263 HG23 -0.36 0.04 -0.05 -0.04 0.95 0.54 3hayA1 ALA 264 H 0.08 0.25 -0.07 -0.55 8.40 8.11 3hayA1 ALA 264 HA 0.22 0.12 0.23 -0.75 4.34 4.15 3hayA1 ALA 264 HB3 0.17 0.00 -0.16 -0.04 1.41 1.38 3hayA1 ALA 265 H 0.25 0.15 -0.36 -0.55 8.40 7.89 3hayA1 ALA 265 HA 0.22 0.05 0.37 -0.75 4.34 4.22 3hayA1 ALA 265 HB3 0.19 0.00 -0.02 -0.04 1.41 1.54 3hayA1 VAL 266 H 0.07 0.27 -0.32 -0.55 8.24 7.72 3hayA1 VAL 266 HA -0.01 0.13 0.29 -0.75 4.13 3.80 3hayA1 VAL 266 HB 0.01 0.17 0.11 -0.04 2.12 2.37 3hayA1 VAL 266 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.72 3hayA1 VAL 266 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.77 3hayA1 THR 267 H 0.08 0.44 -0.26 -0.55 8.28 7.99 3hayA1 THR 267 HA -0.03 0.02 0.29 -0.75 4.39 3.91 3hayA1 THR 267 HB -0.05 0.00 -0.07 -0.04 4.32 4.16 3hayA1 THR 267 HG23 0.02 0.04 -0.08 -0.04 1.22 1.15 3hayA1 HIS 268 H 0.19 0.36 -0.45 -0.55 8.41 7.96 3hayA1 HIS 268 HA -0.02 0.09 0.64 -0.75 4.63 4.58 3hayA1 HIS 268 HB2 -0.14 0.13 0.15 -0.04 3.26 3.36 3hayA1 HIS 268 HB3 -0.13 -0.07 0.20 -0.04 3.20 3.16 3hayA1 HIS 268 HD2 0.03 -0.02 0.04 -0.04 6.97 6.98 3hayA1 HIS 268 HE1 0.19 0.01 -0.01 -0.04 7.75 7.89 3hayA1 GLY 269 H -0.02 0.46 -0.62 -0.55 8.43 7.70 3hayA1 GLY 269 HA2 -0.06 0.00 0.23 -0.51 4.01 3.68 3hayA1 GLY 269 HA3 -0.05 0.06 0.56 -0.51 4.01 4.07 3hayA1 ALA 270 H -0.05 0.19 -0.21 -0.55 8.40 7.79 3hayA1 ALA 270 HA -0.08 0.00 0.31 -0.75 4.34 3.82 3hayA1 ALA 270 HB3 -0.11 -0.02 -0.20 -0.04 1.41 1.04 3hayA1 ASP 271 H -0.05 0.07 0.15 -0.55 8.40 8.02 3hayA1 ASP 271 HA -0.03 0.05 0.78 -0.75 4.63 4.67 3hayA1 ASP 271 HB2 -0.03 -0.06 0.08 -0.04 2.71 2.65 3hayA1 ASP 271 HB3 -0.02 0.13 0.09 -0.04 2.70 2.86 3hayA1 LEU 272 H -0.02 0.26 0.22 -0.55 8.37 8.28 3hayA1 LEU 272 HA -0.00 0.04 0.45 -0.75 4.35 4.09 3hayA1 LEU 272 HB2 -0.01 0.05 0.05 -0.04 1.64 1.68 3hayA1 LEU 272 HB3 -0.01 -0.05 0.15 -0.04 1.64 1.68 3hayA1 LEU 272 HG 0.00 0.07 -0.33 -0.04 1.64 1.34 3hayA1 LEU 272 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 3hayA1 LEU 272 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 3hayA1 ALA 273 H 0.00 0.13 0.19 -0.55 8.40 8.18 3hayA1 ALA 273 HA 0.00 0.08 0.92 -0.75 4.34 4.58 3hayA1 ALA 273 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 3hayA1 VAL 274 H 0.01 0.53 0.14 -0.55 8.24 8.37 3hayA1 VAL 274 HA 0.02 0.06 0.47 -0.75 4.13 3.91 3hayA1 VAL 274 HB 0.01 -0.02 -0.27 -0.04 2.12 1.80 3hayA1 VAL 274 HG13 0.02 0.04 -0.18 -0.04 0.97 0.81 3hayA1 VAL 274 HG23 0.01 0.01 -0.31 -0.04 0.95 0.62 3hayA1 PRO 275 HA 0.02 0.19 0.47 -0.51 4.44 4.61 3hayA1 PRO 275 HB2 0.02 -0.02 0.07 -0.04 2.28 2.32 3hayA1 PRO 275 HB3 0.02 0.11 0.17 -0.04 2.02 2.28 3hayA1 PRO 275 HG2 0.02 -0.04 -0.06 -0.04 2.03 1.91 3hayA1 PRO 275 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 3hayA1 PRO 275 HD2 0.01 -0.12 0.10 -0.04 3.68 3.63 3hayA1 PRO 275 HD3 0.01 0.31 0.03 -0.04 3.65 3.96 3hayA1 GLY 276 H 0.02 0.21 -0.99 -0.55 8.43 7.12 3hayA1 GLY 276 HA2 0.03 0.10 0.75 -0.51 4.01 4.39 3hayA1 GLY 276 HA3 0.03 -0.05 0.21 -0.51 4.01 3.68 3hayA1 ILE 277 H 0.03 0.52 0.00 -0.55 8.25 8.25 3hayA1 ILE 277 HA 0.05 0.02 0.61 -0.75 4.18 4.11 3hayA1 ILE 277 HB 0.04 0.15 0.03 -0.04 1.89 2.06 3hayA1 ILE 277 HG12 0.02 -0.06 -0.12 -0.04 1.49 1.29 3hayA1 ILE 277 HG13 0.02 0.04 0.11 -0.04 1.21 1.34 3hayA1 ILE 277 HG23 0.06 -0.03 -0.20 -0.04 0.93 0.72 3hayA1 ILE 277 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 3hayA1 ALA 278 H 0.09 0.43 0.38 -0.55 8.40 8.75 3hayA1 ALA 278 HA 0.04 0.14 0.91 -0.75 4.34 4.68 3hayA1 ALA 278 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 3hayA1 LYS 279 H 0.17 0.54 0.40 -0.55 8.42 8.97 3hayA1 LYS 279 HA 0.07 0.26 1.03 -0.75 4.32 4.92 3hayA1 LYS 279 HB2 0.15 -0.10 0.06 -0.04 1.87 1.94 3hayA1 LYS 279 HB3 -0.05 0.03 0.10 -0.04 1.79 1.83 3hayA1 LYS 279 HG2 -0.07 0.07 -0.09 -0.04 1.46 1.34 3hayA1 LYS 279 HG3 -0.01 -0.10 -0.30 -0.04 1.46 1.01 3hayA1 LYS 279 HD2 -0.19 0.03 -0.06 -0.04 1.69 1.44 3hayA1 LYS 279 HD3 -0.50 -0.05 -0.05 -0.04 1.68 1.04 3hayA1 LYS 279 HE2 -0.30 -0.01 -0.12 -0.04 2.99 2.52 3hayA1 LYS 279 HE3 -0.18 0.02 -0.07 -0.04 2.99 2.72 3hayA1 LEU 280 H 0.15 0.48 0.36 -0.55 8.37 8.81 3hayA1 LEU 280 HA 0.26 0.07 0.76 -0.75 4.35 4.69 3hayA1 LEU 280 HB2 0.10 0.06 0.12 -0.04 1.64 1.87 3hayA1 LEU 280 HB3 0.10 0.05 -0.06 -0.04 1.64 1.68 3hayA1 LEU 280 HG 0.09 -0.01 -0.06 -0.04 1.64 1.62 3hayA1 LEU 280 HD13 0.05 0.01 -0.10 -0.04 0.93 0.86 3hayA1 LEU 280 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.64 3hayA1 HIS 281 H 0.19 0.63 0.33 -0.55 8.41 9.02 3hayA1 HIS 281 HA 0.17 0.13 0.59 -0.75 4.63 4.76 3hayA1 HIS 281 HB2 0.05 0.03 0.26 -0.04 3.26 3.57 3hayA1 HIS 281 HB3 0.05 0.08 0.00 -0.04 3.20 3.29 3hayA1 HIS 281 HD2 0.18 -0.03 -0.30 -0.04 6.97 6.77 3hayA1 HIS 281 HE1 0.08 0.20 0.03 -0.04 7.75 8.02 3hayA1 ALA 282 H 0.12 0.07 0.32 -0.55 8.40 8.36 3hayA1 ALA 282 HA 0.06 0.06 0.90 -0.75 4.34 4.60 3hayA1 ALA 282 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 3hayA1 GLY 283 H 0.03 -0.00 0.22 -0.55 8.43 8.13 3hayA1 GLY 283 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 3hayA1 GLY 283 HA3 -0.01 0.27 0.84 -0.51 4.01 4.60 3hayA1 ILE 284 H 0.03 -0.06 0.13 -0.55 8.25 7.79 3hayA1 ILE 284 HA 0.01 0.15 0.44 -0.75 4.18 4.03 3hayA1 ILE 284 HB 0.02 -0.19 0.01 -0.04 1.89 1.69 3hayA1 ILE 284 HG12 0.03 0.07 -0.14 -0.04 1.49 1.40 3hayA1 ILE 284 HG13 0.05 -0.10 -0.14 -0.04 1.21 0.97 3hayA1 ILE 284 HG23 0.01 0.06 -0.08 -0.04 0.93 0.88 3hayA1 ILE 284 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 3hayA1 LYS 285 H 0.01 0.19 0.23 -0.55 8.42 8.29 3hayA1 LYS 285 HA 0.01 0.09 0.78 -0.75 4.32 4.44 3hayA1 LYS 285 HB2 0.01 0.02 0.04 -0.04 1.87 1.89 3hayA1 LYS 285 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 3hayA1 LYS 285 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 3hayA1 LYS 285 HG3 0.01 0.08 -0.19 -0.04 1.46 1.32 3hayA1 LYS 285 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3hayA1 LYS 285 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3hayA1 LYS 285 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 3hayA1 LYS 285 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3hayA1 ARG 286 H 0.01 0.12 0.04 -0.55 8.46 8.08 3hayA1 ARG 286 HA 0.00 0.19 0.58 -0.75 4.34 4.36 3hayA1 ARG 286 HB2 0.00 -0.06 0.11 -0.04 1.90 1.92 3hayA1 ARG 286 HB3 0.00 0.08 -0.05 -0.04 1.80 1.80 3hayA1 ARG 286 HG2 0.00 0.03 -0.70 -0.04 1.67 0.96 3hayA1 ARG 286 HG3 0.00 -0.16 -0.35 -0.04 1.67 1.13 3hayA1 ARG 286 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 3hayA1 ARG 286 HD3 0.00 0.18 -0.05 -0.04 3.22 3.30 3hayA1 GLY 287 H 0.00 0.30 0.25 -0.55 8.43 8.44 3hayA1 GLY 287 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 3hayA1 GLY 287 HA3 0.00 0.17 0.81 -0.51 4.01 4.49 3hayA1 ASP 288 H 0.00 0.17 -0.15 -0.55 8.40 7.88 3hayA1 ASP 288 HA 0.00 0.10 0.56 -0.75 4.63 4.53 3hayA1 ASP 288 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 3hayA1 ASP 288 HB3 -0.01 0.14 -0.05 -0.04 2.70 2.75 3hayA1 LEU 289 H -0.01 0.15 0.19 -0.55 8.37 8.16 3hayA1 LEU 289 HA -0.01 0.17 0.69 -0.75 4.35 4.44 3hayA1 LEU 289 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 3hayA1 LEU 289 HB3 -0.02 0.02 0.11 -0.04 1.64 1.71 3hayA1 LEU 289 HG -0.01 0.03 -0.12 -0.04 1.64 1.50 3hayA1 LEU 289 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 3hayA1 LEU 289 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 3hayA1 VAL 290 H -0.02 0.77 0.37 -0.55 8.24 8.81 3hayA1 VAL 290 HA -0.05 0.30 1.02 -0.75 4.13 4.65 3hayA1 VAL 290 HB -0.05 0.04 -0.18 -0.04 2.12 1.89 3hayA1 VAL 290 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.68 3hayA1 VAL 290 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.78 3hayA1 ALA 291 H -0.10 0.76 0.28 -0.55 8.40 8.79 3hayA1 ALA 291 HA -0.08 0.09 0.73 -0.75 4.34 4.33 3hayA1 ALA 291 HB3 -0.15 0.00 0.00 -0.04 1.41 1.22 3hayA1 ILE 292 H -0.08 0.59 0.39 -0.55 8.25 8.60 3hayA1 ILE 292 HA -0.16 0.19 1.00 -0.75 4.18 4.46 3hayA1 ILE 292 HB -0.05 -0.21 0.21 -0.04 1.89 1.80 3hayA1 ILE 292 HG12 -0.05 -0.01 -0.18 -0.04 1.49 1.21 3hayA1 ILE 292 HG13 -0.06 0.08 -0.21 -0.04 1.21 0.98 3hayA1 ILE 292 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 3hayA1 ILE 292 HD13 -0.02 -0.04 -0.31 -0.04 0.88 0.46 3hayA1 MET 293 H -0.28 0.91 0.42 -0.55 8.47 8.97 3hayA1 MET 293 HA -0.15 0.23 0.98 -0.75 4.52 4.83 3hayA1 MET 293 HB2 -1.00 -0.01 -0.12 -0.04 2.15 0.97 3hayA1 MET 293 HB3 -0.36 0.01 -0.03 -0.04 2.03 1.60 3hayA1 MET 293 HG2 -0.44 -0.09 -0.52 -0.04 2.63 1.55 3hayA1 MET 293 HG3 -0.80 0.01 -0.22 -0.04 2.56 1.51 3hayA1 MET 293 HE3 -0.09 0.02 -0.24 -0.04 2.10 1.75 3hayA1 THR 294 H -0.01 0.40 0.27 -0.55 8.28 8.40 3hayA1 THR 294 HA 0.01 0.29 0.79 -0.75 4.39 4.73 3hayA1 THR 294 HB 0.06 -0.07 0.13 -0.04 4.32 4.40 3hayA1 THR 294 HG23 -0.08 0.05 -0.02 -0.04 1.22 1.13 3hayA1 LEU 295 H 0.12 0.21 0.11 -0.55 8.37 8.26 3hayA1 LEU 295 HA 0.35 0.14 0.41 -0.75 4.35 4.50 3hayA1 LEU 295 HB2 0.09 -0.06 0.03 -0.04 1.64 1.66 3hayA1 LEU 295 HB3 0.06 0.05 0.01 -0.04 1.64 1.71 3hayA1 LEU 295 HG 0.13 0.09 -0.16 -0.04 1.64 1.65 3hayA1 LEU 295 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.70 3hayA1 LEU 295 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 3hayA1 LYS 296 H 0.16 0.02 -0.29 -0.55 8.42 7.75 3hayA1 LYS 296 HA 0.09 0.21 0.62 -0.75 4.32 4.48 3hayA1 LYS 296 HB2 0.15 -0.03 -0.12 -0.04 1.87 1.82 3hayA1 LYS 296 HB3 0.08 0.03 0.05 -0.04 1.79 1.92 3hayA1 LYS 296 HG2 0.05 0.03 -0.13 -0.04 1.46 1.37 3hayA1 LYS 296 HG3 0.11 -0.11 -0.12 -0.04 1.46 1.30 3hayA1 LYS 296 HD2 0.05 0.02 -0.13 -0.04 1.69 1.59 3hayA1 LYS 296 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.57 3hayA1 LYS 296 HE2 -0.08 0.10 -0.10 -0.04 2.99 2.88 3hayA1 LYS 296 HE3 -0.01 -0.14 -0.31 -0.04 2.99 2.49 3hayA1 ASP 297 H 0.24 0.27 -0.68 -0.55 8.40 7.68 3hayA1 ASP 297 HA 0.16 0.07 0.20 -0.75 4.63 4.31 3hayA1 ASP 297 HB2 0.13 0.14 -0.14 -0.04 2.71 2.81 3hayA1 ASP 297 HB3 0.12 -0.03 0.13 -0.04 2.70 2.88 3hayA1 GLU 298 H 0.10 0.02 -0.02 -0.55 8.60 8.15 3hayA1 GLU 298 HA 0.10 0.19 0.79 -0.75 4.29 4.62 3hayA1 GLU 298 HB2 0.23 -0.09 -0.06 -0.04 2.09 2.12 3hayA1 GLU 298 HB3 0.28 0.13 -0.01 -0.04 1.99 2.35 3hayA1 GLU 298 HG2 0.23 0.14 -0.22 -0.04 2.34 2.45 3hayA1 GLU 298 HG3 0.18 -0.14 -0.62 -0.04 2.34 1.72 3hayA1 LEU 299 H 0.00 0.14 0.03 -0.55 8.37 7.99 3hayA1 LEU 299 HA -0.08 0.13 0.55 -0.75 4.35 4.20 3hayA1 LEU 299 HB2 -0.08 0.00 -0.06 -0.04 1.64 1.46 3hayA1 LEU 299 HB3 -0.08 -0.03 -0.00 -0.04 1.64 1.48 3hayA1 LEU 299 HG -0.05 0.00 -0.46 -0.04 1.64 1.08 3hayA1 LEU 299 HD13 -0.08 0.03 -0.07 -0.04 0.93 0.78 3hayA1 LEU 299 HD23 -0.29 0.01 -0.20 -0.04 0.89 0.36 3hayA1 VAL 300 H -0.05 0.76 0.44 -0.55 8.24 8.84 3hayA1 VAL 300 HA -0.05 0.09 0.79 -0.75 4.13 4.20 3hayA1 VAL 300 HB -0.04 -0.02 0.10 -0.04 2.12 2.12 3hayA1 VAL 300 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 3hayA1 VAL 300 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.78 3hayA1 ALA 301 H 0.00 0.29 0.34 -0.55 8.40 8.48 3hayA1 ALA 301 HA 0.21 0.22 0.80 -0.75 4.34 4.82 3hayA1 ALA 301 HB3 -0.02 0.00 -0.13 -0.04 1.41 1.22 3hayA1 LEU 302 H 0.08 0.53 0.35 -0.55 8.37 8.78 3hayA1 LEU 302 HA 0.02 0.27 0.97 -0.75 4.35 4.86 3hayA1 LEU 302 HB2 0.17 -0.03 0.10 -0.04 1.64 1.85 3hayA1 LEU 302 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 3hayA1 LEU 302 HG 0.15 -0.05 -0.29 -0.04 1.64 1.42 3hayA1 LEU 302 HD13 0.15 0.01 -0.11 -0.04 0.93 0.93 3hayA1 LEU 302 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 3hayA1 GLY 303 H -0.01 0.46 0.25 -0.55 8.43 8.59 3hayA1 GLY 303 HA2 -0.01 0.02 0.53 -0.51 4.01 4.04 3hayA1 GLY 303 HA3 -0.01 0.17 0.37 -0.51 4.01 4.03 3hayA1 LYS 304 H -0.01 0.23 0.21 -0.55 8.42 8.30 3hayA1 LYS 304 HA -0.01 0.31 0.71 -0.75 4.32 4.58 3hayA1 LYS 304 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.90 3hayA1 LYS 304 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.75 3hayA1 LYS 304 HG2 -0.00 0.15 -0.21 -0.04 1.46 1.35 3hayA1 LYS 304 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.29 3hayA1 LYS 304 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 3hayA1 LYS 304 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.65 3hayA1 LYS 304 HE2 0.00 0.17 0.05 -0.04 2.99 3.17 3hayA1 LYS 304 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 3hayA1 ALA 305 H -0.00 0.44 0.28 -0.55 8.40 8.57 3hayA1 ALA 305 HA -0.01 0.10 0.71 -0.75 4.34 4.39 3hayA1 ALA 305 HB3 0.00 0.04 0.17 -0.04 1.41 1.58 3hayA1 MET 306 H -0.00 0.88 0.36 -0.55 8.47 9.15 3hayA1 MET 306 HA -0.00 0.11 0.77 -0.75 4.52 4.65 3hayA1 MET 306 HB2 -0.00 0.19 -0.11 -0.04 2.15 2.18 3hayA1 MET 306 HB3 -0.00 -0.05 0.05 -0.04 2.03 1.99 3hayA1 MET 306 HG2 -0.01 -0.06 -0.32 -0.04 2.63 2.20 3hayA1 MET 306 HG3 -0.01 -0.06 -0.38 -0.04 2.56 2.07 3hayA1 MET 306 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 3hayA1 MET 307 H 0.00 0.17 0.06 -0.55 8.47 8.16 3hayA1 MET 307 HA 0.01 0.15 0.73 -0.75 4.52 4.66 3hayA1 MET 307 HB2 0.01 0.02 -0.06 -0.04 2.15 2.08 3hayA1 MET 307 HB3 0.01 -0.13 0.04 -0.04 2.03 1.90 3hayA1 MET 307 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.55 3hayA1 MET 307 HG3 0.00 0.13 -0.36 -0.04 2.56 2.29 3hayA1 MET 307 HE3 0.00 0.00 -0.08 -0.04 2.10 1.99 3hayA1 THR 308 H 0.01 0.04 0.13 -0.55 8.28 7.91 3hayA1 THR 308 HA 0.01 0.36 0.67 -0.75 4.39 4.67 3hayA1 THR 308 HB 0.01 0.02 0.24 -0.04 4.32 4.55 3hayA1 THR 308 HG23 0.01 0.03 0.03 -0.04 1.22 1.26 3hayA1 SER 309 H 0.02 0.38 0.21 -0.55 8.46 8.52 3hayA1 SER 309 HA 0.03 0.16 0.39 -0.75 4.49 4.32 3hayA1 SER 309 HB2 0.02 0.00 0.18 -0.04 3.95 4.12 3hayA1 SER 309 HB3 0.04 0.12 0.12 -0.04 3.93 4.16 3hayA1 GLN 310 H 0.02 -0.01 -0.35 -0.55 8.47 7.57 3hayA1 GLN 310 HA 0.02 0.22 0.66 -0.75 4.36 4.50 3hayA1 GLN 310 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 3hayA1 GLN 310 HB3 0.01 0.06 0.00 -0.04 2.02 2.05 3hayA1 GLN 310 HG2 0.01 -0.09 -0.02 -0.04 2.40 2.27 3hayA1 GLN 310 HG3 0.01 0.05 0.01 -0.04 2.39 2.42 3hayA1 GLN 310 HE21 0.01 0.06 -0.04 -0.04 6.97 6.95 3hayA1 GLN 310 HE22 0.01 -0.06 -0.09 -0.04 7.69 7.52 3hayA1 GLU 311 H 0.01 0.03 -0.07 -0.55 8.60 8.02 3hayA1 GLU 311 HA 0.01 0.07 0.34 -0.75 4.29 3.96 3hayA1 GLU 311 HB2 0.01 -0.07 0.13 -0.04 2.09 2.12 3hayA1 GLU 311 HB3 0.01 0.10 0.05 -0.04 1.99 2.11 3hayA1 GLU 311 HG2 0.01 0.08 0.05 -0.04 2.34 2.43 3hayA1 GLU 311 HG3 0.01 -0.10 0.08 -0.04 2.34 2.29 3hayA1 MET 312 H 0.02 0.35 -0.26 -0.55 8.47 8.03 3hayA1 MET 312 HA 0.02 0.08 0.45 -0.75 4.52 4.31 3hayA1 MET 312 HB2 0.03 0.05 -0.13 -0.04 2.15 2.05 3hayA1 MET 312 HB3 0.02 0.02 -0.10 -0.04 2.03 1.94 3hayA1 MET 312 HG2 0.01 -0.05 -0.14 -0.04 2.63 2.41 3hayA1 MET 312 HG3 0.01 -0.05 -0.15 -0.04 2.56 2.33 3hayA1 MET 312 HE3 0.01 -0.00 -0.17 -0.04 2.10 1.89 3hayA1 LEU 313 H 0.02 0.05 -0.62 -0.55 8.37 7.28 3hayA1 LEU 313 HA 0.02 0.12 0.44 -0.75 4.35 4.18 3hayA1 LEU 313 HB2 0.03 0.20 0.11 -0.04 1.64 1.93 3hayA1 LEU 313 HB3 0.02 0.01 0.10 -0.04 1.64 1.73 3hayA1 LEU 313 HG 0.02 0.03 -0.06 -0.04 1.64 1.59 3hayA1 LEU 313 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 3hayA1 LEU 313 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3hayA1 GLU 314 H 0.01 0.30 0.01 -0.55 8.60 8.38 3hayA1 GLU 314 HA 0.01 0.09 0.45 -0.75 4.29 4.08 3hayA1 GLU 314 HB2 0.01 -0.07 0.14 -0.04 2.09 2.13 3hayA1 GLU 314 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.89 3hayA1 GLU 314 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 3hayA1 GLU 314 HG3 0.01 0.08 0.06 -0.04 2.34 2.46 3hayA1 LYS 315 H 0.01 0.13 -0.03 -0.55 8.42 7.97 3hayA1 LYS 315 HA 0.01 0.05 0.35 -0.75 4.32 3.97 3hayA1 LYS 315 HB2 0.01 0.19 0.09 -0.04 1.87 2.11 3hayA1 LYS 315 HB3 0.01 -0.19 0.16 -0.04 1.79 1.73 3hayA1 LYS 315 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 3hayA1 LYS 315 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 3hayA1 LYS 315 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 3hayA1 LYS 315 HD3 0.01 0.08 0.07 -0.04 1.68 1.79 3hayA1 LYS 315 HE2 0.01 -0.09 0.11 -0.04 2.99 2.97 3hayA1 LYS 315 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 3hayA1 THR 316 H 0.01 0.00 0.18 -0.55 8.28 7.92 3hayA1 THR 316 HA 0.01 0.31 0.81 -0.75 4.39 4.77 3hayA1 THR 316 HB 0.01 -0.03 0.11 -0.04 4.32 4.38 3hayA1 THR 316 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 3hayA1 LYS 317 H 0.01 0.07 0.11 -0.55 8.42 8.05 3hayA1 LYS 317 HA 0.01 0.18 0.96 -0.75 4.32 4.71 3hayA1 LYS 317 HB2 0.01 -0.01 0.08 -0.04 1.87 1.90 3hayA1 LYS 317 HB3 0.00 0.01 0.03 -0.04 1.79 1.80 3hayA1 LYS 317 HG2 0.01 -0.11 -0.31 -0.04 1.46 1.01 3hayA1 LYS 317 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 3hayA1 LYS 317 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 3hayA1 LYS 317 HD3 0.01 0.11 -0.03 -0.04 1.68 1.74 3hayA1 LYS 317 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 3hayA1 LYS 317 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3hayA1 GLY 318 H 0.00 0.15 0.14 -0.55 8.43 8.19 3hayA1 GLY 318 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 3hayA1 GLY 318 HA3 0.00 0.26 0.81 -0.51 4.01 4.58 3hayA1 ILE 319 H -0.00 0.18 0.10 -0.55 8.25 7.98 3hayA1 ILE 319 HA -0.00 0.11 0.76 -0.75 4.18 4.29 3hayA1 ILE 319 HB -0.01 0.00 0.07 -0.04 1.89 1.91 3hayA1 ILE 319 HG12 -0.01 -0.10 -0.07 -0.04 1.49 1.27 3hayA1 ILE 319 HG13 -0.01 0.04 -0.05 -0.04 1.21 1.14 3hayA1 ILE 319 HG23 -0.01 0.02 -0.32 -0.04 0.93 0.58 3hayA1 ILE 319 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 3hayA1 ALA 320 H -0.00 0.45 0.19 -0.55 8.40 8.50 3hayA1 ALA 320 HA 0.00 0.11 0.63 -0.75 4.34 4.32 3hayA1 ALA 320 HB3 0.01 0.02 -0.20 -0.04 1.41 1.20 3hayA1 VAL 321 H -0.01 0.47 0.11 -0.55 8.24 8.26 3hayA1 VAL 321 HA -0.01 0.19 0.93 -0.75 4.13 4.49 3hayA1 VAL 321 HB -0.01 -0.08 -0.02 -0.04 2.12 1.97 3hayA1 VAL 321 HG13 -0.02 0.02 -0.47 -0.04 0.97 0.46 3hayA1 VAL 321 HG23 -0.01 -0.01 -0.32 -0.04 0.95 0.57 3hayA1 ASP 322 H -0.01 0.65 0.12 -0.55 8.40 8.61 3hayA1 ASP 322 HA -0.02 0.03 0.66 -0.75 4.63 4.54 3hayA1 ASP 322 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.65 3hayA1 ASP 322 HB3 -0.01 0.02 0.18 -0.04 2.70 2.84 3hayA1 VAL 323 H -0.03 0.13 0.15 -0.55 8.24 7.94 3hayA1 VAL 323 HA -0.03 -0.01 0.28 -0.75 4.13 3.62 3hayA1 VAL 323 HB -0.04 0.13 -0.02 -0.04 2.12 2.15 3hayA1 VAL 323 HG13 -0.04 0.01 -0.29 -0.04 0.97 0.60 3hayA1 VAL 323 HG23 -0.02 -0.03 0.02 -0.04 0.95 0.87 3hayA1 GLU 324 H -0.03 0.52 0.46 -0.55 8.60 9.00 3hayA1 GLU 324 HA -0.04 0.18 0.84 -0.75 4.29 4.51 3hayA1 GLU 324 HB2 -0.02 0.02 0.17 -0.04 2.09 2.22 3hayA1 GLU 324 HB3 -0.03 -0.03 -0.00 -0.04 1.99 1.89 3hayA1 GLU 324 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.23 3hayA1 GLU 324 HG3 -0.02 0.21 -0.05 -0.04 2.34 2.44 3hayA1 LYS 325 H -0.05 0.47 0.30 -0.55 8.42 8.59 3hayA1 LYS 325 HA -0.22 0.22 1.05 -0.75 4.32 4.62 3hayA1 LYS 325 HB2 -0.00 -0.07 0.09 -0.04 1.87 1.85 3hayA1 LYS 325 HB3 -0.42 0.03 -0.06 -0.04 1.79 1.30 3hayA1 LYS 325 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.31 3hayA1 LYS 325 HG3 -0.15 0.08 0.00 -0.04 1.46 1.35 3hayA1 LYS 325 HD2 -0.05 -0.18 -0.60 -0.04 1.69 0.82 3hayA1 LYS 325 HD3 -0.00 -0.03 -0.12 -0.04 1.68 1.49 3hayA1 LYS 325 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 3hayA1 LYS 325 HE3 -0.06 0.07 -0.04 -0.04 2.99 2.91 3hayA1 VAL 326 H -0.30 0.22 0.13 -0.55 8.24 7.74 3hayA1 VAL 326 HA -0.17 0.07 0.75 -0.75 4.13 4.02 3hayA1 VAL 326 HB -0.18 -0.02 0.10 -0.04 2.12 1.99 3hayA1 VAL 326 HG13 -0.11 0.04 -0.07 -0.04 0.97 0.78 3hayA1 VAL 326 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 3hayA1 PHE 327 H 0.01 0.39 0.37 -0.55 8.34 8.56 3hayA1 PHE 327 HA -0.01 0.17 0.90 -0.75 4.62 4.92 3hayA1 PHE 327 HB2 -0.06 0.08 -0.07 -0.04 3.15 3.06 3hayA1 PHE 327 HB3 0.03 -0.06 -0.08 -0.04 3.06 2.92 3hayA1 PHE 327 HD2 -0.01 0.08 -0.13 -0.04 7.28 7.17 3hayA1 PHE 327 HE2 -0.02 -0.10 -0.12 -0.04 7.38 7.10 3hayA1 PHE 327 HZ -0.01 -0.02 -0.28 -0.04 7.32 6.97 3hayA1 MET 328 H -0.05 0.30 0.31 -0.55 8.47 8.49 3hayA1 MET 328 HA -0.67 0.08 0.56 -0.75 4.52 3.73 3hayA1 MET 328 HB2 -0.22 0.13 0.29 -0.04 2.15 2.30 3hayA1 MET 328 HB3 -0.16 -0.06 0.18 -0.04 2.03 1.95 3hayA1 MET 328 HG2 -0.37 0.19 -0.07 -0.04 2.63 2.34 3hayA1 MET 328 HG3 -1.12 -0.02 0.07 -0.04 2.56 1.45 3hayA1 MET 328 HE3 0.13 0.06 -0.25 -0.04 2.10 2.00 3hayA1 PRO 329 HA -0.14 0.14 0.51 -0.51 4.44 4.43 3hayA1 PRO 329 HB2 -0.21 -0.10 -0.03 -0.04 2.28 1.90 3hayA1 PRO 329 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 3hayA1 PRO 329 HG2 -0.22 0.02 0.08 -0.04 2.03 1.87 3hayA1 PRO 329 HG3 0.03 0.11 0.11 -0.04 2.03 2.24 3hayA1 PRO 329 HD2 -2.52 0.03 0.21 -0.04 3.68 1.36 3hayA1 PRO 329 HD3 -1.06 0.25 0.31 -0.04 3.65 3.11 3hayA1 ARG 330 H -0.01 0.12 0.16 -0.55 8.46 8.17 3hayA1 ARG 330 HA 0.02 0.20 0.43 -0.75 4.34 4.24 3hayA1 ARG 330 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 3hayA1 ARG 330 HB3 -0.08 0.02 0.02 -0.04 1.80 1.72 3hayA1 ARG 330 HG2 -0.41 0.08 -0.14 -0.04 1.67 1.16 3hayA1 ARG 330 HG3 -0.14 -0.00 -0.03 -0.04 1.67 1.45 3hayA1 ARG 330 HD2 -0.09 -0.06 0.02 -0.04 3.22 3.05 3hayA1 ARG 330 HD3 -0.29 -0.01 -0.01 -0.04 3.22 2.87 3hayA1 ASP 331 H 0.18 0.04 -0.05 -0.55 8.40 8.02 3hayA1 ASP 331 HA 0.15 0.18 0.48 -0.75 4.63 4.68 3hayA1 ASP 331 HB2 0.15 0.04 0.12 -0.04 2.71 2.99 3hayA1 ASP 331 HB3 0.13 -0.01 0.04 -0.04 2.70 2.82 3hayA1 TRP 332 H 0.44 0.14 -0.69 -0.55 7.97 7.31 3hayA1 TRP 332 HA 0.05 0.08 0.56 -0.75 4.62 4.56 3hayA1 TRP 332 HB2 0.16 0.19 0.02 -0.04 3.23 3.56 3hayA1 TRP 332 HB3 0.06 -0.05 -0.05 -0.04 3.23 3.14 3hayA1 TRP 332 HD1 0.15 -0.13 -0.24 -0.04 7.22 6.95 3hayA1 TRP 332 HE1 0.11 -0.01 -0.01 -0.04 10.20 10.26 3hayA1 TRP 332 HE3 0.19 -0.03 -0.00 -0.04 7.59 7.71 3hayA1 TRP 332 HZ2 -0.18 -0.01 0.02 -0.04 7.44 7.23 3hayA1 TRP 332 HZ3 0.05 0.04 0.02 -0.04 7.13 7.20 3hayA1 TRP 332 HH2 -0.17 0.05 0.02 -0.04 7.19 7.05 3hayA1 TYR 333 H 0.42 0.21 -0.06 -0.55 8.29 8.31 3hayA1 TYR 333 HA 0.01 0.19 0.84 -0.75 4.56 4.85 3hayA1 TYR 333 HB2 0.13 -0.06 0.06 -0.04 3.06 3.14 3hayA1 TYR 333 HB3 0.04 0.10 0.04 -0.04 2.98 3.12 3hayA1 TYR 333 HD2 0.32 0.01 -0.05 -0.04 7.15 7.39 3hayA1 TYR 333 HE2 0.31 -0.02 -0.06 -0.04 6.85 7.04 3hayA1 PRO 334 HA -0.07 0.12 0.48 -0.51 4.44 4.46 3hayA1 PRO 334 HB2 -0.32 0.06 -0.00 -0.04 2.28 1.98 3hayA1 PRO 334 HB3 -0.24 0.04 0.06 -0.04 2.02 1.84 3hayA1 PRO 334 HG2 -0.88 0.02 -0.02 -0.04 2.03 1.10 3hayA1 PRO 334 HG3 -0.83 0.05 0.03 -0.04 2.03 1.23 3hayA1 PRO 334 HD2 -0.65 0.04 0.19 -0.04 3.68 3.23 3hayA1 PRO 334 HD3 -0.46 0.24 0.10 -0.04 3.65 3.48 3hayA1 LYS 335 H -0.23 0.11 0.13 -0.55 8.42 7.87 3hayA1 LYS 335 HA -0.30 -0.03 0.31 -0.75 4.32 3.54 3hayA1 LYS 335 HB2 -0.71 0.03 0.09 -0.04 1.87 1.24 3hayA1 LYS 335 HB3 -1.96 -0.03 0.02 -0.04 1.79 -0.22 3hayA1 LYS 335 HG2 -0.17 0.06 0.02 -0.04 1.46 1.32 3hayA1 LYS 335 HG3 -0.17 -0.04 0.13 -0.04 1.46 1.34 3hayA1 LYS 335 HD2 -0.27 -0.01 0.03 -0.04 1.69 1.40 3hayA1 LYS 335 HD3 -0.28 0.01 0.01 -0.04 1.68 1.37 3hayA1 LYS 335 HE2 0.12 0.03 0.00 -0.04 2.99 3.10 3hayA1 LYS 335 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 3hayA1 LEU 336 H -0.22 0.03 0.19 -0.55 8.37 7.82 3hayA1 LEU 336 HA -0.29 0.23 0.82 -0.75 4.35 4.36 3hayA1 LEU 336 HB2 -0.07 0.02 0.10 -0.04 1.64 1.65 3hayA1 LEU 336 HB3 -0.05 -0.05 0.19 -0.04 1.64 1.69 3hayA1 LEU 336 HG -0.17 0.09 -0.00 -0.04 1.64 1.52 3hayA1 LEU 336 HD13 -0.27 0.03 -0.25 -0.04 0.93 0.40 3hayA1 LEU 336 HD23 -0.00 -0.04 -0.01 -0.04 0.89 0.80 3hayA1 TRP 337 H -0.43 -0.01 -0.01 -0.55 7.97 6.98 3hayA1 TRP 337 HA -0.02 0.17 0.26 -0.75 4.62 4.28 3hayA1 TRP 337 HB2 -0.03 0.05 0.05 -0.04 3.23 3.26 3hayA1 TRP 337 HB3 -0.04 -0.03 0.05 -0.04 3.23 3.18 3hayA1 TRP 337 HD1 -0.04 0.02 -0.01 -0.04 7.22 7.15 3hayA1 TRP 337 HE1 -0.06 0.02 -0.02 -0.04 10.20 10.10 3hayA1 TRP 337 HE3 -0.07 -0.10 -0.03 -0.04 7.59 7.35 3hayA1 TRP 337 HZ2 -0.15 0.02 -0.01 -0.04 7.44 7.26 3hayA1 TRP 337 HZ3 -0.29 0.11 -0.18 -0.04 7.13 6.72 3hayA1 TRP 337 HH2 -0.56 0.04 -0.01 -0.04 7.19 6.62